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

• ChemBase编号: 388524
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c([nH]c2c1CNCC2)c1cc(cc(c1)F)OCC(C)C
• Canonical SMILES: CC(COc1cc(F)cc(c1)c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C16H20FN3O/c1-10(2)9-21-13-6-11(5-12(17)7-13)16-19-14-3-4-18-8-15(14)20-16/h5-7,10,18H,3-4,8-9H2,1-2H3,(H,19,20)
• InChIKey: MJHJFKKPZWWRAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.111291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08042482
• LogD (pH = 7.4): 1.6461041
• Log P: 2.4798887
• 摩尔折射率: 90.5615 cm^3
• 极化性: 31.340391 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: 2.95
• LOG S: -2.82
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4