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

• ChemBase编号: 748667
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C22H26N4O2/c1-13-9-7-8-10-20(13)26-17(5)19(12-23-26)15(3)24-21(27)18-11-14(2)16(4)25(6)22(18)28/h7-12,15H,1-6H3,(H,24,27)
• InChIKey: KWGPYJLAVXXVQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.629704
• LogD (pH = 7.4): 2.6297965
• Log P: 2.629798
• 摩尔折射率: 113.4203 cm^3
• 极化性: 42.391697 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.89
• LOG S: -4.43
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4