N3-benzyl-1-cyclopropyl-N5-[(2,4-difluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 447287
• 分子式: C24H21F2N3O3
• 平均质量: 437.4386464
• 单一同位素质量: 437.15509799
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C24H21F2N3O3/c25-17-7-6-16(21(26)10-17)12-28-24(32)20-14-29(18-8-9-18)13-19(22(20)30)23(31)27-11-15-4-2-1-3-5-15/h1-7,10,13-14,18H,8-9,11-12H2,(H,27,31)(H,28,32)
• InChIKey: BVZLMGXHWTWCDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.622152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8646672
• LogD (pH = 7.4): 2.8646672
• Log P: 2.8646674
• 摩尔折射率: 115.3667 cm^3
• 极化性: 43.0888 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -7.42
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7