6-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-b]pyridine

• ChemBase编号: 864454
• 分子式: C13H7F4N3
• 平均质量: 281.2083928
• 单一同位素质量: 281.05761012
• SMILES: c1(C(F)(F)F)cc(c2cc3c([nH]cn3)nc2)ccc1F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)c1cnc2c(c1)nc[nH]2
• InChI: InChI=1S/C13H7F4N3/c14-10-2-1-7(3-9(10)13(15,16)17)8-4-11-12(18-5-8)20-6-19-11/h1-6H,(H,18,19,20)
• InChIKey: DKJUHEMMQFCTSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.879322
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0763412
• LogD (pH = 7.4): 3.077047
• Log P: 3.0770695
• 摩尔折射率: 64.0905 cm^3
• 极化性: 24.757025 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.87
• LOG S: -3.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2