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

• ChemBase编号: 441843
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c2n(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnn2c1CCCC2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5O/c1-22(19(25)17-13-21-24-10-3-2-8-18(17)24)14-15-6-4-7-16(12-15)23-11-5-9-20-23/h4-7,9,11-13H,2-3,8,10,14H2,1H3
• InChIKey: PPGCZKNIFGHFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydropyrazolo[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): 2.2024143
• LogD (pH = 7.4): 2.2025082
• Log P: 2.2025094
• 摩尔折射率: 109.3506 cm^3
• 极化性: 36.801258 Å^3
• 极化表面积: 55.95 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: 1.54
• LOG S: -2.96
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4