5-cyano-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 821794
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1c[nH]c(=O)c(c1C)C#N)C
• InChI: InChI=1S/C20H19N5O3/c1-13-17(8-21)19(26)22-10-18(13)20(27)24(2)11-14-9-23-25(12-14)15-5-4-6-16(7-15)28-3/h4-7,9-10,12H,11H2,1-3H3,(H,22,26)
• InChIKey: NFXNWSKCBJKDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,4-dimethyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.0053735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78831965
• LogD (pH = 7.4): 0.3666637
• Log P: 0.80016553
• 摩尔折射率: 104.4332 cm^3
• 极化性: 39.396713 Å^3
• 极化表面积: 100.25 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.45
• 极化表面积: 104.01 Å^2
• 可自由旋转的化学键: 5