3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide

• ChemBase编号: 178161
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(n(nc(c1)CCC(=O)N(O)C)c1ccc(cc1)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)CCC(=O)N(O)C
• InChI: InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3
• InChIKey: XYKWNRUXCOIMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide
• IUPAC传统名: tepoxalin
• 别名: 5-(4-Chlorophenyl)-N-hydroxy-1-(4-methoxyphenyl)-N-methyl-1H-pyrazole-3-propanamide; ORF 20485; RWJ 20485; Tepoxalin

登记号

• CAS号: 103475-41-8
• PubChem SID: 164234071
• PubChem CID: 59757

理论计算性质

• Acid pKa: 8.525925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.442015
• LogD (pH = 7.4): 3.4112453
• Log P: 3.4424489
• 摩尔折射率: 104.6697 cm^3
• 极化性: 41.912792 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 123-125°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T103250

Non-steroidal anti-inflammatory drug (NSAID) with potent anti-inflammatory and analgesic properties approved for veterinary use. It has inhibitory effect on cyclooxygenase and 5-lipxygenase activity as well as inhibiting the production of cytokines in per

参考文献

• Argentieri, D.C. et al.: J. Pharmacol. Exp. Therap., 271, 1399 (1994)
• Agnello, K.A. et al.: Am. J. Vet. Res., 66, 966 (1994)
• Fiebich, B.L. et al.: Neuropharmacol., 38, 1325 (1994)