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

• ChemBase编号: 599105
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C20H19ClN6O/c1-13-3-8-16-17(9-13)23-19(22-16)12-26(2)20(28)18-11-27(25-24-18)10-14-4-6-15(21)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,22,23)
• InChIKey: IBNUSAVICIYFSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.83

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.739434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3580265
• LogD (pH = 7.4): 3.6249993
• Log P: 3.6299098
• 摩尔折射率: 119.1269 cm^3
• 极化性: 41.67235 Å^3
• 极化表面积: 79.7 Å^2