N3-benzyl-1-cyclopropyl-N5-[(2,6-difluoro-3-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 329579
• 分子式: C25H23F2N3O3
• 平均质量: 451.4652264
• 单一同位素质量: 451.17074805
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)F)C
• InChI: InChI=1S/C25H23F2N3O3/c1-15-7-10-21(26)18(22(15)27)12-29-25(33)20-14-30(17-8-9-17)13-19(23(20)31)24(32)28-11-16-5-3-2-4-6-16/h2-7,10,13-14,17H,8-9,11-12H2,1H3,(H,28,32)(H,29,33)
• InChIKey: GCYZXKNWMWWQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-1-cyclopropyl-N5-[(2,6-difluoro-3-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-cyclopropyl-N5-[(2,6-difluoro-3-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-cyclopropyl-N'-(2,6-difluoro-3-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.985975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3780885
• LogD (pH = 7.4): 3.3780878
• Log P: 3.3780887
• 摩尔折射率: 120.4079 cm^3
• 极化性: 44.846863 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: 2.4
• LOG S: -7.84
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7