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

• ChemBase编号: 521674
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1ccc([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-4-16-13(3)17(23(22-16)14-8-6-5-7-9-14)21-19(25)15-11-10-12(2)20-18(15)24/h5-11H,4H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: YJRBZQMXJLYPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.244858
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7607367
• LogD (pH = 7.4): 2.7608593
• Log P: 2.7609165
• 摩尔折射率: 100.0906 cm^3
• 极化性: 36.8569 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: 1.53
• LOG S: -2.96
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4