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

• ChemBase编号: 764814
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-12-13-26-20-9-5-4-8-17(20)14-24-11-10-18-19(15-24)23-21(22-18)16-6-2-1-3-7-16/h1-9,25H,10-15H2,(H,22,23)
• InChIKey: VCRWQACEQNRYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]ethanol
• 别名: 2-{2-[(2-phenyl-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: 12.255449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2896754
• LogD (pH = 7.4): 2.428833
• Log P: 2.5103028
• 摩尔折射率: 112.8005 cm^3
• 极化性: 40.073128 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.53
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6