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

• ChemBase编号: 514009
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-13-11-14(2)24(23-13)15(3)12-21-19(25)17-9-10-18(22-20(17)26)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: MTOOQPULRFHYOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.110119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2930319
• LogD (pH = 7.4): 1.295046
• Log P: 1.2958304
• 摩尔折射率: 113.674 cm^3
• 极化性: 38.10269 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: 1.96
• LOG S: -3.43
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5