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

• ChemBase编号: 194321
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c(n(c2c1CN(CC(c1ccc(cc1)OC)O)CC2)C)c1sccc1
• Canonical SMILES: COc1ccc(cc1)C(CN1CCc2c(C1)nc(n2C)c1cccs1)O
• InChI: InChI=1S/C20H23N3O2S/c1-22-17-9-10-23(12-16(17)21-20(22)19-4-3-11-26-19)13-18(24)14-5-7-15(25-2)8-6-14/h3-8,11,18,24H,9-10,12-13H2,1-2H3
• InChIKey: XICWXCWJJDOSHB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250231
• PubChem CID: 3759824

理论计算性质

• Acid pKa: 14.116876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9294567
• LogD (pH = 7.4): 2.3805099
• Log P: 2.5708938
• 摩尔折射率: 114.2573 cm^3
• 极化性: 40.482872 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