6-methyl-2-oxo-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 368790
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)NC(Cn2nccc2)c2ccccc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H18N4O2/c1-13-10-15(11-17(23)20-13)18(24)21-16(12-22-9-5-8-19-22)14-6-3-2-4-7-14/h2-11,16H,12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: ZPOZHFWQOWXWIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0844103
• LogD (pH = 7.4): 1.084437
• Log P: 1.0845431
• 摩尔折射率: 103.8577 cm^3
• 极化性: 34.508404 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: 1.08
• LOG S: -2.47
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5