N3-benzyl-1-cyclopropyl-4-oxo-N5-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 573925
• 分子式: C25H22F3N3O4
• 平均质量: 485.4550896
• 单一同位素质量: 485.15624086
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C25H22F3N3O4/c26-25(27,28)35-21-9-5-4-8-17(21)13-30-24(34)20-15-31(18-10-11-18)14-19(22(20)32)23(33)29-12-16-6-2-1-3-7-16/h1-9,14-15,18H,10-13H2,(H,29,33)(H,30,34)
• InChIKey: YPXMNLHOMUHBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-1-cyclopropyl-4-oxo-N5-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-cyclopropyl-4-oxo-N5-{[2-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-cyclopropyl-4-oxo-N'-[2-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.0103745
• Log P: 4.010375
• 摩尔折射率: 118.0042 cm^3
• 极化性: 45.500313 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.459362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.010375

Provided by Chembridge

• Log P: 2.64
• LOG S: -8.22
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2