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

• ChemBase编号: 465472
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(=O)[nH]c(cc1)c1ccccc1)C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1C)C(NC(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C25H24N4O2/c1-16-9-7-8-12-23(16)29-18(3)21(15-26-29)17(2)27-24(30)20-13-14-22(28-25(20)31)19-10-5-4-6-11-19/h4-15,17H,1-3H3,(H,27,30)(H,28,31)
• InChIKey: OTYRGFHBWYMFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2584891
• LogD (pH = 7.4): 3.2578416
• Log P: 3.2585924
• 摩尔折射率: 124.1056 cm^3
• 极化性: 46.540623 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: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -7.74
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5