4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 166564
• 分子式: C17H14F3N3O2S
• 平均质量: 381.3721696
• 单一同位素质量: 381.07588236
• SMILES: c1(cc(n(n1)c1ccc(cc1)S(=O)(=O)N)c1cc(ccc1)C)C(F)(F)F
• Canonical SMILES: Cc1cccc(c1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O2S/c1-11-3-2-4-12(9-11)15-10-16(17(18,19)20)22-23(15)13-5-7-14(8-6-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
• InChIKey: MPVPOTMPKLOUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[5-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• 别名: 4-[5-(3-Methylphenyl)-3-trifluoromethyl-1H-pyrazol-1-yl]benzenesulfonamide; 4-Desmethyl-3-methyl Celecoxib

登记号

• CAS号: 170570-01-1
• PubChem SID: 162260697
• PubChem CID: 10199832

理论计算性质

• Acid pKa: 10.701112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.009439
• LogD (pH = 7.4): 4.0092497
• Log P: 4.009442
• 摩尔折射率: 92.2342 cm^3
• 极化性: 36.378403 Å^3
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D293040

A meta positional isomer of Celecoxib (C251000) with selective inhibitory activity against human cyclooxygenase-2.

参考文献

• Sreenivas, R.D. et al.: J. Pharmac. Biomed. Anal., 25, 21 (2001)