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

• ChemBase编号: 581986
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NCc1c(n(nc1C)C)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1c(C)nn(c1C)C)C1CCCCC1)C
• InChI: InChI=1S/C24H35N5O3/c1-15(2)11-25-23(31)20-13-29(18-9-7-6-8-10-18)14-21(22(20)30)24(32)26-12-19-16(3)27-28(5)17(19)4/h13-15,18H,6-12H2,1-5H3,(H,25,31)(H,26,32)
• InChIKey: ZLQUDYZSZJWZJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1895125
• LogD (pH = 7.4): 2.1915648
• Log P: 2.191591
• 摩尔折射率: 136.5131 cm^3
• 极化性: 47.270164 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: 1.33
• LOG S: -7.56
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6