4-[5-(4-fluorophenyl)-2-[4-(methylsulfanyl)phenyl]-1H-imidazol-4-yl]pyridine

• ChemBase编号: 169236
• 分子式: C21H16FN3S
• 平均质量: 361.4352432
• 单一同位素质量: 361.10489675
• SMILES: c1c(ccc(c1)F)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)c1[nH]c(c(n1)c1ccncc1)c1ccc(cc1)F
• InChI: InChI=1S/C21H16FN3S/c1-26-18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
• InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-2-[4-(methylsulfanyl)phenyl]-1H-imidazol-4-yl]pyridine
• IUPAC传统名: 4-[5-(4-fluorophenyl)-2-[4-(methylsulfanyl)phenyl]-1H-imidazol-4-yl]pyridine
• 别名: 4-[5-(4-Fluorophenyl)-2-[4-(methylthio)phenyl]-1H-imidazol-4-yl]pyridine; 4-[4-(4-Fluorophenyl)-2-[4-(methylthio)phenyl]-1H-imidazol-5-yl]pyridine

登记号

• CAS号: 152121-44-3
• PubChem SID: 162263368
• PubChem CID: 9841863

理论计算性质

• Acid pKa: 11.926617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.923486
• LogD (pH = 7.4): 5.031533
• Log P: 5.033095
• 摩尔折射率: 114.7107 cm^3
• 极化性: 43.03439 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 220-222°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F595750

Potential inhibitor of glucagon receptors, also used in the synthesis of p38 MAP kinase inhibitors

参考文献

• Boehm, J.C., et al.: J. Med. Chem., 39, 3929 (1996)
• Chang, L.L., et al.: Bioorg. Med. Chem. Lett., 11, 2549 (1996)
• Kumar, P.M., et al.: Chem. Pharm. Bull., 54, 1586 (1996)