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

• ChemBase编号: 709765
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cc(C(=O)C)c([nH]c1=O)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H20N4O3/c1-13-17(14(2)25)11-18(19(26)22-13)20(27)23(3)12-15-6-4-7-16(10-15)24-9-5-8-21-24/h4-11H,12H2,1-3H3,(H,22,26)
• InChIKey: DYASTFPHUWMXMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0214931
• LogD (pH = 7.4): 1.0209326
• Log P: 1.0215583
• 摩尔折射率: 104.0789 cm^3
• 极化性: 38.938847 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.28
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5