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

• ChemBase编号: 749011
• 分子式: C24H23F3N4O3
• 平均质量: 472.4596296
• 单一同位素质量: 472.17222528
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C24H23F3N4O3/c1-2-28-22(33)17-14-31(13-11-16-8-4-3-5-9-16)15-18(20(17)32)23(34)30-21(24(25,26)27)19-10-6-7-12-29-19/h3-10,12,14-15,21H,2,11,13H2,1H3,(H,28,33)(H,30,34)
• InChIKey: SERLEIXLJWAIEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.321748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7818022
• LogD (pH = 7.4): 2.7853374
• Log P: 2.79002
• 摩尔折射率: 119.7426 cm^3
• 极化性: 44.561634 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -7.35
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7