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

• ChemBase编号: 769854
• 分子式: C24H21F3N4O3
• 平均质量: 470.4437496
• 单一同位素质量: 470.15657521
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccccn1)C1CC1)NCc1ccccc1
• InChI: InChI=1S/C24H21F3N4O3/c25-24(26,27)21(19-8-4-5-11-28-19)30-23(34)18-14-31(16-9-10-16)13-17(20(18)32)22(33)29-12-15-6-2-1-3-7-15/h1-8,11,13-14,16,21H,9-10,12H2,(H,29,33)(H,30,34)
• InChIKey: DMZUHBJXBNCVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-1-cyclopropyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-cyclopropyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-cyclopropyl-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: 9.151232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6018686
• LogD (pH = 7.4): 2.6032524
• Log P: 2.6101155
• 摩尔折射率: 117.4502 cm^3
• 极化性: 43.924843 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: 1.19
• LOG S: -6.96
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7