4-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase编号: 328223
• 分子式: C12H12FN3O
• 平均质量: 233.2415832
• 单一同位素质量: 233.09644024
• SMILES: c12C(c3c(ccc(c3)F)O)NCCc2[nH]cn1
• Canonical SMILES: Fc1ccc(c(c1)C1NCCc2c1nc[nH]2)O
• InChI: InChI=1S/C12H12FN3O/c13-7-1-2-10(17)8(5-7)11-12-9(3-4-14-11)15-6-16-12/h1-2,5-6,11,14,17H,3-4H2,(H,15,16)
• InChIKey: DTDILFZDVJCEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC传统名: 4-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 4-fluoro-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.538785
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.97008026
• LogD (pH = 7.4): 0.45336556
• Log P: 0.6173031
• 摩尔折射率: 61.5913 cm^3
• 极化性: 23.262852 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.47
• LOG S: 0.28
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1