6-methyl-2-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 580183
• 分子式: C14H11F3N2O
• 平均质量: 280.2451496
• 单一同位素质量: 280.08234764
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ccc(c(n1)c1ccccc1C(F)(F)F)C(=O)N
• InChI: InChI=1S/C14H11F3N2O/c1-8-6-7-10(13(18)20)12(19-8)9-4-2-3-5-11(9)14(15,16)17/h2-7H,1H3,(H2,18,20)
• InChIKey: BSUIVGMMGWSXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• 别名: 6-methyl-2-[2-(trifluoromethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.42407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6442163
• LogD (pH = 7.4): 2.6484537
• Log P: 2.648508
• 摩尔折射率: 68.3089 cm^3
• 极化性: 25.990349 Å^3
• 极化表面积: 55.98 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: 2.84
• LOG S: -3.67
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2