1-[(2-chlorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 610593
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1nnn(c1)Cc1c(Cl)cccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN6O/c1-14-18(27-10-6-5-9-19(27)22-14)13-25(2)20(28)17-12-26(24-23-17)11-15-7-3-4-8-16(15)21/h3-10,12H,11,13H2,1-2H3
• InChIKey: QUFFVVBPVPDLHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9246229
• LogD (pH = 7.4): 2.57276
• Log P: 2.5947385
• 摩尔折射率: 120.1956 cm^3
• 极化性: 40.348106 Å^3
• 极化表面积: 68.32 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.34
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5