N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 754330
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1[nH]c(=O)ccc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cccc(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-3-14-12(2)17(22(21-14)13-8-5-4-6-9-13)20-18(24)15-10-7-11-16(23)19-15/h4-11H,3H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: NXAUGXZTSDAJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.017508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5990386
• LogD (pH = 7.4): 2.5982978
• Log P: 2.5992272
• 摩尔折射率: 95.5025 cm^3
• 极化性: 35.01526 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.43
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4