5,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 405277
• 分子式: C15H14F3N3O2
• 平均质量: 325.2857696
• 单一同位素质量: 325.10381136
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H14F3N3O2/c1-8-6-11(13(22)20-9(8)2)14(23)21-12(15(16,17)18)10-4-3-5-19-7-10/h3-7,12H,1-2H3,(H,20,22)(H,21,23)
• InChIKey: MYJTVFGUBABUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.074259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9267598
• LogD (pH = 7.4): 0.97902006
• Log P: 0.98793644
• 摩尔折射率: 78.5156 cm^3
• 极化性: 28.416824 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.09
• LOG S: -1.2
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4