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

• ChemBase编号: 378036
• 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(c(c1)C)C)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H20N4O2/c1-13-11-16(18(24)21-14(13)2)19(25)22-17(12-23-10-6-9-20-23)15-7-4-3-5-8-15/h3-11,17H,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: QYYKRKGRSGKVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.999745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4799613
• LogD (pH = 7.4): 1.4799953
• Log P: 1.4800936
• 摩尔折射率: 108.2148 cm^3
• 极化性: 36.348587 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: 1.66
• LOG S: -3.07
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5