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

• ChemBase编号: 390953
• 分子式: C21H23F4N3O3
• 平均质量: 441.4192328
• 单一同位素质量: 441.16755449
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cc(ccc1F)C(F)(F)F)C(CC)C
• InChI: InChI=1S/C21H23F4N3O3/c1-4-12(3)28-10-15(19(30)26-5-2)18(29)16(11-28)20(31)27-9-13-8-14(21(23,24)25)6-7-17(13)22/h6-8,10-12H,4-5,9H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: ASUPPCVJAPFJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-ethyl-N5-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-ethyl-N'-[2-fluoro-5-(trifluoromethyl)benzyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.091878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0624893
• LogD (pH = 7.4): 3.0624888
• Log P: 3.0624895
• 摩尔折射率: 107.7402 cm^3
• 极化性: 39.42938 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: 2.22
• LOG S: -7.25
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5