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

• ChemBase编号: 702224
• 分子式: C12H12ClN3O
• 平均质量: 249.69618
• 单一同位素质量: 249.0668897
• SMILES: c12C(c3c(cc(cc3)O)Cl)NCCc2[nH]cn1
• Canonical SMILES: Oc1ccc(c(c1)Cl)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H12ClN3O/c13-9-5-7(17)1-2-8(9)11-12-10(3-4-14-11)15-6-16-12/h1-2,5-6,11,14,17H,3-4H2,(H,15,16)
• InChIKey: BZADJEZAGGDANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC传统名: 3-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 3-chloro-4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.754809
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.27135673
• LogD (pH = 7.4): 1.3287705
• Log P: 1.4626935
• 摩尔折射率: 66.1797 cm^3
• 极化性: 25.463472 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: 1.09
• LOG S: -0.37
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1