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

• ChemBase编号: 648878
• 分子式: C25H28F3N3O3
• 平均质量: 475.5033296
• 单一同位素质量: 475.20827643
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O3/c26-25(27,28)17-7-5-6-16(12-17)13-29-23(33)20-14-31(19-10-11-19)15-21(22(20)32)24(34)30-18-8-3-1-2-4-9-18/h5-7,12,14-15,18-19H,1-4,8-11,13H2,(H,29,33)(H,30,34)
• InChIKey: UEGWGACNPGXMLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.12
• LOG S: -8.52
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 121.9102 cm^3
• 极化性: 45.506985 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.634165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9764774
• LogD (pH = 7.4): 3.9764779
• Log P: 3.976478