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

• ChemBase编号: 576401
• 分子式: C12H11Cl2N3O
• 平均质量: 284.14124
• 单一同位素质量: 283.02791735
• SMILES: c12C(c3c(c(cc(c3)Cl)Cl)O)NCCc2[nH]cn1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C1NCCc2c1nc[nH]2)O
• InChI: InChI=1S/C12H11Cl2N3O/c13-6-3-7(12(18)8(14)4-6)10-11-9(1-2-15-10)16-5-17-11/h3-5,10,15,18H,1-2H2,(H,16,17)
• InChIKey: JWJUHSACKSXFHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1982493
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.41192302
• LogD (pH = 7.4): 1.0225806
• Log P: 1.0349314
• 摩尔折射率: 70.9845 cm^3
• 极化性: 27.386477 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: 1.53
• LOG S: -0.99
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1