1-[(4-chlorophenyl)methyl]-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 335396
• 分子式: C19H16ClF3N4O
• 平均质量: 408.8047496
• 单一同位素质量: 408.09647349
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H16ClF3N4O/c1-26(10-14-3-2-4-15(9-14)19(21,22)23)18(28)17-12-27(25-24-17)11-13-5-7-16(20)8-6-13/h2-9,12H,10-11H2,1H3
• InChIKey: ICTIOTRHQKMMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.634912
• LogD (pH = 7.4): 4.634912
• Log P: 4.634912
• 摩尔折射率: 111.8219 cm^3
• 极化性: 36.747425 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5