N5-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 865921
• 分子式: C23H27F4N3O3
• 平均质量: 469.4723928
• 单一同位素质量: 469.19885462
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1c(cc(C(F)(F)F)cc1)F)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1F)C(F)(F)F)C(C)C)C)C
• InChI: InChI=1S/C23H27F4N3O3/c1-13(2)10-29(5)22(33)18-12-30(14(3)4)11-17(20(18)31)21(32)28-9-15-6-7-16(8-19(15)24)23(25,26)27/h6-8,11-14H,9-10H2,1-5H3,(H,28,32)
• InChIKey: KIEJIGRDHZSBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-isopropyl-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-[2-fluoro-4-(trifluoromethyl)benzyl]-N-isobutyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.230484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6511378
• LogD (pH = 7.4): 3.6511378
• Log P: 3.6511385
• 摩尔折射率: 117.1085 cm^3
• 极化性: 43.057354 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.31
• LOG S: -7.12
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5