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

• ChemBase编号: 665883
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H22N4O2/c25-11-12-26-18-4-2-1-3-16(18)13-24-10-7-17-19(23-14-22-17)20(24)15-5-8-21-9-6-15/h1-6,8-9,14,20,25H,7,10-13H2,(H,22,23)
• InChIKey: UQHUBMZWVIMVKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.935961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25978068
• LogD (pH = 7.4): 1.1454062
• Log P: 1.2042894
• 摩尔折射率: 99.8999 cm^3
• 极化性: 38.483723 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: 0.46
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6