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

• ChemBase编号: 194624
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(nc2c(n1C)CN(CC(c1ccc(cc1)OC)O)CC2)c1sccc1
• Canonical SMILES: COc1ccc(cc1)C(CN1CCc2c(C1)n(C)c(n2)c1cccs1)O
• InChI: InChI=1S/C20H23N3O2S/c1-22-17-12-23(13-18(24)14-5-7-15(25-2)8-6-14)10-9-16(17)21-20(22)19-4-3-11-26-19/h3-8,11,18,24H,9-10,12-13H2,1-2H3
• InChIKey: UJAVGELEWBKNLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250534
• PubChem CID: 5111788

理论计算性质

• Acid pKa: 14.116891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6651098
• LogD (pH = 7.4): 2.3467193
• Log P: 2.747947
• 摩尔折射率: 114.0913 cm^3
• 极化性: 40.48575 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds