5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 510555
• 分子式: C13H9F3N2O
• 平均质量: 266.2185696
• 单一同位素质量: 266.06669758
• SMILES: C(c1c(c2cc(C(=O)N)cnc2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)c1cncc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O/c14-13(15,16)11-4-2-1-3-10(11)8-5-9(12(17)19)7-18-6-8/h1-7H,(H2,17,19)
• InChIKey: JNEYJQJXQQISEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• 别名: 5-[2-(trifluoromethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.531561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1294596
• LogD (pH = 7.4): 2.1312647
• Log P: 2.1312876
• 摩尔折射率: 64.0894 cm^3
• 极化性: 24.23641 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: 2.59
• LOG S: -3.35
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2