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

• ChemBase编号: 685269
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H20ClN5O/c1-14-16-8-4-6-10-18(16)23-19(14)12-26(2)21(28)20-13-27(25-24-20)11-15-7-3-5-9-17(15)22/h3-10,13,23H,11-12H2,1-2H3
• InChIKey: OBJRSEQCEYEDBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.289248
• LogD (pH = 7.4): 4.289248
• Log P: 4.289248
• 摩尔折射率: 121.8534 cm^3
• 极化性: 42.559322 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 3.5
• LOG S: -5.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5