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

• ChemBase编号: 591139
• 分子式: C13H13F2N3O
• 平均质量: 265.2586264
• 单一同位素质量: 265.10266849
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(c(cc(c1)F)F)OC
• Canonical SMILES: COc1c(F)cc(cc1c1[nH]c2c(n1)CNCC2)F
• InChI: InChI=1S/C13H13F2N3O/c1-19-12-8(4-7(14)5-9(12)15)13-17-10-2-3-16-6-11(10)18-13/h4-5,16H,2-3,6H2,1H3,(H,17,18)
• InChIKey: VTUJISAULINIMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7314825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1731144
• LogD (pH = 7.4): 0.55649066
• Log P: 1.3782876
• 摩尔折射率: 77.0337 cm^3
• 极化性: 25.550364 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2