N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 553175
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H21N5O/c25-19(17-13-22-24-11-4-3-8-18(17)24)20-12-15-6-1-2-7-16(15)14-23-10-5-9-21-23/h1-2,5-7,9-10,13H,3-4,8,11-12,14H2,(H,20,25)
• InChIKey: UWAUKPBXRFQJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.681093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0451865
• LogD (pH = 7.4): 2.0453458
• Log P: 2.045348
• 摩尔折射率: 119.6082 cm^3
• 极化性: 36.048862 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5