N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 708172
• 分子式: C16H14F2N2O2
• 平均质量: 304.2913664
• 单一同位素质量: 304.10233414
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cn(c(=O)cc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1ccc(=O)n(c1)C)F
• InChI: InChI=1S/C16H14F2N2O2/c1-20-9-10(2-5-14(20)21)15(22)19-16(6-7-16)12-8-11(17)3-4-13(12)18/h2-5,8-9H,6-7H2,1H3,(H,19,22)
• InChIKey: PITPRZWZGPCOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.820291
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4915348
• LogD (pH = 7.4): 1.4915341
• Log P: 1.4915355
• 摩尔折射率: 77.8063 cm^3
• 极化性: 28.644377 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.06
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3