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

• ChemBase编号: 339839
• 分子式: C20H17F3N6O
• 平均质量: 414.3837896
• 单一同位素质量: 414.14159385
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H17F3N6O/c1-28(12-18-24-15-7-2-3-8-16(15)25-18)19(30)17-11-29(27-26-17)10-13-5-4-6-14(9-13)20(21,22)23/h2-9,11H,10,12H2,1H3,(H,24,25)
• InChIKey: CTLHAEYSQMPUTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.265864
• LogD (pH = 7.4): 3.3884263
• Log P: 3.3902922
• 摩尔折射率: 115.2546 cm^3
• 极化性: 39.085873 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.93
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5