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

• ChemBase编号: 534008
• 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(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-23(12-6-7-15-13-21-24(2)14-15)20(26)17-10-11-18(22-19(17)25)16-8-4-3-5-9-16/h3-5,8-11,13-14H,6-7,12H2,1-2H3,(H,22,25)
• InChIKey: KEKVLGPEUQIMGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4278685
• LogD (pH = 7.4): 1.42723
• Log P: 1.4279821
• 摩尔折射率: 114.2903 cm^3
• 极化性: 38.179848 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6