N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 430531
• 分子式: C24H29F3N4O3
• 平均质量: 478.5072696
• 单一同位素质量: 478.21917547
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C24H29F3N4O3/c1-23(2,3)30-22(34)17-14-31(15-9-5-4-6-10-15)13-16(19(17)32)21(33)29-20(24(25,26)27)18-11-7-8-12-28-18/h7-8,11-15,20H,4-6,9-10H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: FQWIJOSUFHDYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-4-oxo-N'-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.420898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2651021
• LogD (pH = 7.4): 3.269555
• Log P: 3.273308
• 摩尔折射率: 120.4462 cm^3
• 极化性: 45.38805 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -7.7
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6