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

• ChemBase编号: 466788
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1cc2cc([nH]c2cc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C20H18ClN5O/c1-13-8-16-9-14(6-7-18(16)23-13)10-22-20(27)19-12-26(25-24-19)11-15-4-2-3-5-17(15)21/h2-9,12,23H,10-11H2,1H3,(H,22,27)
• InChIKey: HIDYSZQUGSFZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8317106
• LogD (pH = 7.4): 3.8316908
• Log P: 3.831711
• 摩尔折射率: 117.1877 cm^3
• 极化性: 40.714764 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -6.12
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5