4,6-dimethyl-2-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 336894
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H20N4O2/c1-13-10-14(2)22-19(25)17(13)18(24)20-11-15-6-3-4-7-16(15)12-23-9-5-8-21-23/h3-10H,11-12H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: LKOKIEJAGHNRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3429543
• LogD (pH = 7.4): 1.342988
• Log P: 1.3430787
• 摩尔折射率: 109.0682 cm^3
• 极化性: 36.266396 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.19
• LOG S: -2.67
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5