N3-cyclohexyl-N5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 390847
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(nn(c1)C)C)C(=O)NC1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cn(nc2C)C)c(=O)c(c1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C23H33N5O3/c1-15(2)11-28-13-19(22(30)24-10-17-12-27(4)26-16(17)3)21(29)20(14-28)23(31)25-18-8-6-5-7-9-18/h12-15,18H,5-11H2,1-4H3,(H,24,30)(H,25,31)
• InChIKey: YBSCBGWXDCJWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-N5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-N5-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.698827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9913212
• LogD (pH = 7.4): 1.9920207
• Log P: 1.9920297
• 摩尔折射率: 131.3634 cm^3
• 极化性: 45.510296 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -6.69
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6