N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 323751
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n12c(C(=O)NCc3c(n4c(ncc4)C)cccc3)cccc1ccn2
• Canonical SMILES: Cc1nccn1c1ccccc1CNC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C19H17N5O/c1-14-20-11-12-23(14)17-7-3-2-5-15(17)13-21-19(25)18-8-4-6-16-9-10-22-24(16)18/h2-12H,13H2,1H3,(H,21,25)
• InChIKey: UKVDUHVJYITZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.652923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1565367
• LogD (pH = 7.4): 1.9746051
• Log P: 2.108203
• 摩尔折射率: 116.8322 cm^3
• 极化性: 37.077618 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.42
• LOG S: -3.68
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4