1-methyl-6-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 591520
• 分子式: C14H12F3N3O2
• 平均质量: 311.2591896
• 单一同位素质量: 311.0881613
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C14H12F3N3O2/c1-20-8-9(5-6-11(20)21)13(22)19-12(14(15,16)17)10-4-2-3-7-18-10/h2-8,12H,1H3,(H,19,22)
• InChIKey: HWIBCMNKWGJQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.055474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83937895
• LogD (pH = 7.4): 0.83913755
• Log P: 0.8476504
• 摩尔折射率: 72.789 cm^3
• 极化性: 26.611067 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.72
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4