2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 708689
• 分子式: C13H11F4N3
• 平均质量: 285.2401528
• 单一同位素质量: 285.08891025
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C13H11F4N3/c14-9-2-1-7(5-8(9)13(15,16)17)12-19-10-3-4-18-6-11(10)20-12/h1-2,5,18H,3-4,6H2,(H,19,20)
• InChIKey: GYFOXGDESKCQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.263375
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.2923698
• LogD (pH = 7.4): 1.4326534
• Log P: 2.2711053
• 摩尔折射率: 76.3278 cm^3
• 极化性: 24.472473 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2