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

• ChemBase编号: 703130
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCC(F)(F)F)ccc1
• Canonical SMILES: FC(COc1cccc(c1)c1nc2c([nH]1)CCNC2)(F)F
• InChI: InChI=1S/C14H14F3N3O/c15-14(16,17)8-21-10-3-1-2-9(6-10)13-19-11-4-5-18-7-12(11)20-13/h1-3,6,18H,4-5,7-8H2,(H,19,20)
• InChIKey: UNPPNIHILRCBLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.196515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5140787
• LogD (pH = 7.4): 1.2116852
• Log P: 2.0479798
• 摩尔折射率: 82.051 cm^3
• 极化性: 27.239481 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.24
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4