2-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethoxy}ethan-1-ol

• ChemBase编号: 383145
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCOCCO
• Canonical SMILES: OCCOCCN1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O3/c1-22-14-4-2-3-13(11-14)17-18-15-5-6-20(12-16(15)19-17)7-9-23-10-8-21/h2-4,11,21H,5-10,12H2,1H3,(H,18,19)
• InChIKey: QBSBMOHOWIJYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethoxy}ethanol
• 别名: 2-{2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethoxy}ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.34

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.191998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70401865
• LogD (pH = 7.4): 0.6076804
• Log P: 0.73885405
• 摩尔折射率: 99.2314 cm^3
• 极化性: 34.84156 Å^3
• 极化表面积: 70.61 Å^2