N3-benzyl-1-cyclopropyl-4-oxo-N5-{[4-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 794276
• 分子式: C25H22F3N3O3
• 平均质量: 469.4556896
• 单一同位素质量: 469.16132624
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H22F3N3O3/c26-25(27,28)18-8-6-17(7-9-18)13-30-24(34)21-15-31(19-10-11-19)14-20(22(21)32)23(33)29-12-16-4-2-1-3-5-16/h1-9,14-15,19H,10-13H2,(H,29,33)(H,30,34)
• InChIKey: CPOUYSXKFTWNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-1-cyclopropyl-4-oxo-N5-{[4-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-cyclopropyl-4-oxo-N5-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-cyclopropyl-4-oxo-N'-[4-(trifluoromethyl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.558435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4571116
• LogD (pH = 7.4): 3.4571116
• Log P: 3.4571118
• 摩尔折射率: 120.9076 cm^3
• 极化性: 44.752018 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -8.37
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7