6-(4-methoxyphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 365020
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c(=O)[nH]c(cc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C25H24N4O3/c1-16(22-15-26-29(17(22)2)19-7-5-4-6-8-19)27-24(30)21-13-14-23(28-25(21)31)18-9-11-20(32-3)12-10-18/h4-16H,1-3H3,(H,27,30)(H,28,31)
• InChIKey: UACBHVJZZXNTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-(4-methoxyphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.117069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5873961
• LogD (pH = 7.4): 2.5867612
• Log P: 2.5874996
• 摩尔折射率: 125.5276 cm^3
• 极化性: 47.28314 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -7.13
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5