1-[(2-chlorophenyl)methyl]-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 463351
• 分子式: C20H19ClN6O2
• 平均质量: 410.85686
• 单一同位素质量: 410.12580156
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nnn(c1)Cc1c(Cl)cccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H19ClN6O2/c1-25-17-8-7-13(9-18(17)26(2)20(25)29)10-22-19(28)16-12-27(24-23-16)11-14-5-3-4-6-15(14)21/h3-9,12H,10-11H2,1-2H3,(H,22,28)
• InChIKey: SHPAWPOCKRXEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.680441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7955496
• LogD (pH = 7.4): 2.7955298
• Log P: 2.7955499
• 摩尔折射率: 121.1201 cm^3
• 极化性: 40.929447 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.99
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 5