N-ethyl-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 564761
• 分子式: C15H12F4N2O
• 平均质量: 312.2621928
• 单一同位素质量: 312.08857589
• SMILES: c1(C(F)(F)F)c(c2ncc(C(=O)NCC)cc2)ccc(c1)F
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C15H12F4N2O/c1-2-20-14(22)9-3-6-13(21-8-9)11-5-4-10(16)7-12(11)15(17,18)19/h3-8H,2H2,1H3,(H,20,22)
• InChIKey: QWSPIZQQEXMGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[4-fluoro-2-(trifluoromethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.913843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2399523
• LogD (pH = 7.4): 3.240319
• Log P: 3.2403238
• 摩尔折射率: 73.5791 cm^3
• 极化性: 27.666819 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.1
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4