1-[(2-chlorophenyl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 331393
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c12n(cc(n1)CNC(=O)c1nnn(c1)Cc1c(Cl)cccc1)cccc2C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H17ClN6O/c1-13-5-4-8-25-11-15(22-18(13)25)9-21-19(27)17-12-26(24-23-17)10-14-6-2-3-7-16(14)20/h2-8,11-12H,9-10H2,1H3,(H,21,27)
• InChIKey: BALMARZOYYIVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.548101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.209535
• LogD (pH = 7.4): 2.889992
• Log P: 2.9145844
• 摩尔折射率: 115.3489 cm^3
• 极化性: 38.511723 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 2.73
• LOG S: -5.54
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5