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

• ChemBase编号: 439956
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(c2c([nH]cn2)CC1)C(C)C)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1C(C)C)nc[nH]2
• InChI: InChI=1S/C18H25N3O2/c1-13(2)18-17-15(19-12-20-17)7-8-21(18)11-14-5-3-4-6-16(14)23-10-9-22/h3-6,12-13,18,22H,7-11H2,1-2H3,(H,19,20)
• InChIKey: SSKNZHWUIGPMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(propan-2-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-isopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]ethanol
• 别名: 2-{2-[(4-isopropyl-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: 12.993744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31515992
• LogD (pH = 7.4): 1.6477268
• Log P: 1.9417919
• 摩尔折射率: 91.1884 cm^3
• 极化性: 35.317905 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: 1.43
• LOG S: -1.71
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6