5-chloro-4,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 460005
• 分子式: C15H13ClF3N3O2
• 平均质量: 359.7308296
• 单一同位素质量: 359.06483901
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H13ClF3N3O2/c1-7-10(13(23)21-8(2)11(7)16)14(24)22-12(15(17,18)19)9-4-3-5-20-6-9/h3-6,12H,1-2H3,(H,21,23)(H,22,24)
• InChIKey: YBOYOMGXSYMWRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-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: 8.1647215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4345012
• LogD (pH = 7.4): 1.4349099
• Log P: 1.4965328
• 摩尔折射率: 83.2318 cm^3
• 极化性: 30.361895 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: 1.28
• LOG S: -1.62
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4