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

• ChemBase编号: 771177
• 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)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H22N4O2/c1-13-16(14(2)23-22-13)11-12-24(3)20(26)17-9-10-18(21-19(17)25)15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: DFCHGUIENSSPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1872665
• LogD (pH = 7.4): 1.1898752
• Log P: 1.1906688
• 摩尔折射率: 104.2145 cm^3
• 极化性: 38.101547 Å^3
• 极化表面积: 78.09 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: 1.74
• LOG S: -3.24
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5