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

• ChemBase编号: 833535
• 分子式: C24H23F3N4O3
• 平均质量: 472.4596296
• 单一同位素质量: 472.17222528
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C24H23F3N4O3/c1-15(2)29-22(33)18-13-31(12-16-7-4-3-5-8-16)14-19(20(18)32)23(34)30-21(24(25,26)27)17-9-6-10-28-11-17/h3-11,13-15,21H,12H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: NPYSHTYPQFEJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-oxo-N3-(propan-2-yl)-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-isopropyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-isopropyl-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: 9.425101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.623168
• LogD (pH = 7.4): 2.6798139
• Log P: 2.6842728
• 摩尔折射率: 119.8535 cm^3
• 极化性: 44.630142 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -6.47
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6