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

• ChemBase编号: 389869
• 分子式: C23H25F3N4O3
• 平均质量: 462.4648096
• 单一同位素质量: 462.18787534
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C23H25F3N4O3/c24-23(25,26)20(14-5-4-10-27-11-14)29-22(33)18-13-30(16-6-2-1-3-7-16)12-17(19(18)31)21(32)28-15-8-9-15/h4-5,10-13,15-16,20H,1-3,6-9H2,(H,28,32)(H,29,33)
• InChIKey: ATJHLNRVDMVKGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.403525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.390144
• LogD (pH = 7.4): 2.4466093
• Log P: 2.4512517
• 摩尔折射率: 114.2989 cm^3
• 极化性: 42.862293 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: 1.25
• LOG S: -6.76
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6