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

• ChemBase编号: 338426
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H18N4O2/c1-2-15-10-14(11-17(23)21-15)18(24)19-12-13-5-3-6-16(9-13)22-8-4-7-20-22/h3-11H,2,12H2,1H3,(H,19,24)(H,21,23)
• InChIKey: TWUOTQOHYNPWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.403477
• LogD (pH = 7.4): 1.4034238
• Log P: 1.403536
• 摩尔折射率: 94.0808 cm^3
• 极化性: 35.179146 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: 1.17
• LOG S: -2.55
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5