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

• ChemBase编号: 661674
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-2-22-12-13(11-20-22)10-19-17(23)15-8-9-16(21-18(15)24)14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H,19,23)(H,21,24)
• InChIKey: NJHPLCSKNCCHOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.110042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8277991
• LogD (pH = 7.4): 0.82713383
• Log P: 0.82788414
• 摩尔折射率: 104.7862 cm^3
• 极化性: 34.49688 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: 0.82
• LOG S: -2.25
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5