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

• ChemBase编号: 864682
• 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)Cc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C25H22F3N3O4/c26-25(27,28)35-19-10-6-16(7-11-19)12-29-23(33)20-14-31(13-17-4-2-1-3-5-17)15-21(22(20)32)24(34)30-18-8-9-18/h1-7,10-11,14-15,18H,8-9,12-13H2,(H,29,33)(H,30,34)
• InChIKey: GDQZLNPQDIYIQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.571444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0103745
• LogD (pH = 7.4): 4.0103745
• Log P: 4.010375
• 摩尔折射率: 118.0042 cm^3
• 极化性: 45.50002 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -7.8
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8