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

• ChemBase编号: 432186
• 分子式: C25H21F4N3O3
• 平均质量: 487.4461528
• 单一同位素质量: 487.15190443
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: Fc1ccc(cc1CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C25H21F4N3O3/c26-21-9-6-17(25(27,28)29)10-16(21)12-31-24(35)20-14-32(18-7-8-18)13-19(22(20)33)23(34)30-11-15-4-2-1-3-5-15/h1-6,9-10,13-14,18H,7-8,11-12H2,(H,30,34)(H,31,35)
• InChIKey: HTHWDTFLGIBUJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.989678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5998137
• LogD (pH = 7.4): 3.599813
• Log P: 3.599814
• 摩尔折射率: 121.124 cm^3
• 极化性: 44.52723 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: 2.64
• LOG S: -8.25
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7