N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[(2-chlorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 423278
• 分子式: C20H18Cl2N6O
• 平均质量: 429.30252
• 单一同位素质量: 428.09191459
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H18Cl2N6O/c1-27(9-8-19-23-16-7-6-14(21)10-17(16)24-19)20(29)18-12-28(26-25-18)11-13-4-2-3-5-15(13)22/h2-7,10,12H,8-9,11H2,1H3,(H,23,24)
• InChIKey: NOPVUZFECXKUID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.704356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8054552
• LogD (pH = 7.4): 3.955203
• Log P: 3.9575458
• 摩尔折射率: 123.5899 cm^3
• 极化性: 43.64844 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: 2.95
• LOG S: -5.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6