methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate

• ChemBase编号: 163956
• 分子式: C18H14F3N3O4S
• 平均质量: 425.3816696
• 单一同位素质量: 425.0657116
• SMILES: c1(n(nc(c1)C(F)(F)F)c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O4S/c1-28-17(25)12-4-2-11(3-5-12)15-10-16(18(19,20)21)23-24(15)13-6-8-14(9-7-13)29(22,26)27/h2-10H,1H3,(H2,22,26,27)
• InChIKey: AUACEYSPFQLYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate
• IUPAC传统名: methyl 4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoate
• 别名: 4-[1-[4-(Aminosulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic Acid Methyl Ester; Celebrex Carboxylic Acid Methyl Ester; Celecoxib Carboxylic Acid Methyl Ester

登记号

• CAS号: 1189893-75-1
• PubChem SID: 162258091
• PubChem CID: 22315646

理论计算性质

• Acid pKa: 10.700026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4994946
• LogD (pH = 7.4): 3.4993045
• Log P: 3.4994974
• 摩尔折射率: 99.2183 cm^3
• 极化性: 39.133675 Å^3
• 极化表面积: 104.28 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: Chloroform
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - C251020

Intermediate for the preparation of Celebrex Carboxylic Acid.