4-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 187607
• 分子式: C21H20FN3O4
• 平均质量: 397.3996032
• 单一同位素质量: 397.14378436
• SMILES: c12c(nc[nH]2)CC(NC1c1cc(c(cc1)OC)COc1c(F)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1ccccc1F)C1NC(Cc2c1[nH]cn2)C(=O)O
• InChI: InChI=1S/C21H20FN3O4/c1-28-17-7-6-12(8-13(17)10-29-18-5-3-2-4-14(18)22)19-20-15(23-11-24-20)9-16(25-19)21(26)27/h2-8,11,16,19,25H,9-10H2,1H3,(H,23,24)(H,26,27)
• InChIKey: DSBIRTBUTMGDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 4-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

登记号

• PubChem SID: 164243517
• PubChem CID: 3747220

理论计算性质

• Acid pKa: 0.948814
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.18071713
• LogD (pH = 7.4): -0.066210985
• Log P: 0.021925176
• 摩尔折射率: 102.7382 cm^3
• 极化性: 39.738167 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (1:1)
• 分类: Rare Derivatives of Natural Compounds