N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 658922
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H17N5O/c1-22(19(25)16-14-23-11-5-4-9-18(23)21-16)13-15-7-2-3-8-17(15)24-12-6-10-20-24/h2-12,14H,13H2,1H3
• InChIKey: HVTOKYGNMSESAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.24914
• LogD (pH = 7.4): 2.2536263
• Log P: 2.2536838
• 摩尔折射率: 97.4105 cm^3
• 极化性: 36.47857 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.03
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4