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

• ChemBase编号: 711314
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C18H18N4O2/c1-12-10-13(2)21-18(24)16(12)17(23)19-11-14-6-3-4-7-15(14)22-9-5-8-20-22/h3-10H,11H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: JAPIXCDOHPNKET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2765061
• LogD (pH = 7.4): 1.2764741
• Log P: 1.276564
• 摩尔折射率: 93.9139 cm^3
• 极化性: 35.180183 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.41
• LOG S: -2.76
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4