N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 863158
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cnn2c1cccc2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H17N5O/c1-22(19(25)17-13-21-24-11-3-2-5-18(17)24)14-15-6-8-16(9-7-15)23-12-4-10-20-23/h2-13H,14H2,1H3
• InChIKey: ZVQRPIAWQLCDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6113994
• LogD (pH = 7.4): 2.6114662
• Log P: 2.6114671
• 摩尔折射率: 107.824 cm^3
• 极化性: 37.1475 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: 1.57
• LOG S: -2.96
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4