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

• ChemBase编号: 559860
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C23H20N4O2/c28-22-19(12-13-20(25-22)17-8-3-1-4-9-17)23(29)26-21(16-27-15-7-14-24-27)18-10-5-2-6-11-18/h1-15,21H,16H2,(H,25,28)(H,26,29)
• InChIKey: CZJCMCOUZURASS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3324237
• LogD (pH = 7.4): 2.3318121
• Log P: 2.332564
• 摩尔折射率: 123.7968 cm^3
• 极化性: 42.330303 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.68
• LOG S: -4.29
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6