2,4-dichloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase编号: 602588
• 分子式: C12H11Cl2N3O
• 平均质量: 284.14124
• 单一同位素质量: 283.02791735
• SMILES: c12C(c3c(c(ccc3Cl)O)Cl)NCCc2[nH]cn1
• Canonical SMILES: Clc1ccc(c(c1C1NCCc2c1nc[nH]2)Cl)O
• InChI: InChI=1S/C12H11Cl2N3O/c13-6-1-2-8(18)10(14)9(6)12-11-7(3-4-15-12)16-5-17-11/h1-2,5,12,15,18H,3-4H2,(H,16,17)
• InChIKey: BLJUBHWNBFBNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC传统名: 2,4-dichloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 2,4-dichloro-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.424573
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1860754
• LogD (pH = 7.4): 1.6940088
• Log P: 1.7874401
• 摩尔折射率: 70.9845 cm^3
• 极化性: 27.39527 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: 1.58
• LOG S: -1.04
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1