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

• ChemBase编号: 822110
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1nc2c([nH]1)CCNC2)(F)F
• InChI: InChI=1S/C13H12F3N3O/c14-13(15,16)20-9-3-1-8(2-4-9)12-18-10-5-6-17-7-11(10)19-12/h1-4,17H,5-7H2,(H,18,19)
• InChIKey: JXDNYIUODWACRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.298316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11750436
• LogD (pH = 7.4): 1.8421189
• Log P: 2.6816666
• 摩尔折射率: 73.208 cm^3
• 极化性: 25.423073 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.2
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3