1-[(2-chlorophenyl)methyl]-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 401343
• 分子式: C19H23ClN6O
• 平均质量: 386.87852
• 单一同位素质量: 386.16218707
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23ClN6O/c1-19(2,3)17(12-25-9-8-21-13-25)22-18(27)16-11-26(24-23-16)10-14-6-4-5-7-15(14)20/h4-9,11,13,17H,10,12H2,1-3H3,(H,22,27)
• InChIKey: SNFIVQBDEOWYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.807061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8664653
• LogD (pH = 7.4): 3.3308215
• Log P: 3.3979125
• 摩尔折射率: 116.0919 cm^3
• 极化性: 39.811928 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.56
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7