2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)ethan-1-ol

• ChemBase编号: 691005
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c12C(c3c(OCCO)cccc3)NCCc2[nH]cn1
• Canonical SMILES: OCCOc1ccccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H17N3O2/c18-7-8-19-12-4-2-1-3-10(12)13-14-11(5-6-15-13)16-9-17-14/h1-4,9,13,15,18H,5-8H2,(H,16,17)
• InChIKey: UZABPLSKMCGOGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.939842
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0178707
• LogD (pH = 7.4): 0.15975426
• Log P: 0.31444082
• 摩尔折射率: 72.1495 cm^3
• 极化性: 27.952106 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.2
• LOG S: 0.09
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4