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

• ChemBase编号: 525298
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c2n(nc1)CCCC2
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1cnn2c1CCCC2)C
• InChI: InChI=1S/C20H23N5O2/c1-23(20(26)18-12-22-24-9-4-3-8-19(18)24)13-15-11-21-25(14-15)16-6-5-7-17(10-16)27-2/h5-7,10-12,14H,3-4,8-9,13H2,1-2H3
• InChIKey: ZWMJZCNUEMZEID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0447688
• LogD (pH = 7.4): 2.0448372
• Log P: 2.0448382
• 摩尔折射率: 115.8138 cm^3
• 极化性: 39.323963 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5