N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 461512
• 分子式: C18H14Cl2N6O
• 平均质量: 401.24936
• 单一同位素质量: 400.06061446
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H14Cl2N6O/c19-12-5-6-14-15(7-12)23-17(22-14)8-21-18(27)16-10-26(25-24-16)9-11-3-1-2-4-13(11)20/h1-7,10H,8-9H2,(H,21,27)(H,22,23)
• InChIKey: XJKVIQOUKWQYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-(2-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.997583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.384051
• LogD (pH = 7.4): 3.4951234
• Log P: 3.496857
• 摩尔折射率: 113.9938 cm^3
• 极化性: 39.976677 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 3.38
• LOG S: -5.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5