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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >The structures of 1,4‐diaryl‐5‐trifluoromethyl‐1 H H ‐1,2,3‐triazoles related to J147, a drug for treating Alzheimer's disease
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The structures of 1,4‐diaryl‐5‐trifluoromethyl‐1 H H ‐1,2,3‐triazoles related to J147, a drug for treating Alzheimer's disease

机译：1,4-二芳基-5-三氟甲基-1HH -1,2,3-三唑的结构与J147相关，用于治疗阿尔茨海默病的药物

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J147 [ N ‐(2,4‐dimethylphenyl)‐2,2,2‐trifluoro‐ N ′‐(3‐methoxybenzylidene)acetohydrazide] has recently been reported as a promising new drug for the treatment of Alzheimer's disease. The X‐ray structures of seven new 1,4‐diaryl‐5‐trifluoromethyl‐1 H ‐1,2,3‐triazoles, namely 1‐(3,4‐dimethylphenyl)‐4‐phenyl‐5‐trifluoromethyl‐1 H ‐1,2,3‐triazole (C 17 H 14 F 3 N 3 , 1 ), 1‐(3,4‐dimethylphenyl)‐4‐(3‐methoxyphenyl)‐5‐trifluoromethyl‐1 H ‐1,2,3‐triazole (C 18 H 16 F 3 N 3 O, 2 ), 1‐(3,4‐dimethylphenyl)‐4‐(4‐methoxyphenyl)‐5‐trifluoromethyl‐1 H ‐1,2,3‐triazole (C 18 H 16 F 3 N 3 O, 3 ), 1‐(2,4‐dimethylphenyl)‐4‐(4‐methoxyphenyl)‐5‐trifluoromethyl‐1 H ‐1,2,3‐triazole (C 18 H 16 F 3 N 3 O, 4 ), 1‐[2,4‐bis(trifluoromethyl)phenyl]‐4‐(3‐methoxyphenyl)‐5‐trifluoromethyl‐1 H ‐1,2,3‐triazole (C 18 H 10 F 9 N 3 O, 5 ), 1‐(3,4‐dimethoxyphenyl)‐4‐(3,4‐dimethoxyphenyl)‐5‐trifluoromethyl‐1 H ‐1,2,3‐triazole (C 19 H 18 F 3 N 3 O 4 , 6 ) and 3‐[4‐(3,4‐dimethoxyphenyl)‐5‐(trifluoromethyl)‐1 H ‐1,2,3‐triazol‐1‐yl]phenol (C 17 H 14 F 3 N 3 O 3 , 7 ), have been determined and compared to that of J147 . B3LYP/6‐311++G(d,p) calculations have been performed to determine the potential surface and molecular electrostatic potential (MEP) of J147 , and to examine the correlation between hydrazone J147 and the 1,2,3‐triazoles, both bearing a CF 3 substituent. Using MEPs, it was found that the minimum‐energy conformation of 4 , which is nearly identical to its X‐ray structure, is closely related to one of the J147 seven minima.
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