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

• ChemBase编号: 154703
• 分子式: C16H11ClF3N3O2S
• 平均质量: 401.7906496
• 单一同位素质量: 401.02125995
• SMILES: c1cc(ccc1c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
• InChIKey: NSQNZEUFHPTJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• 别名: 4-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide; SC-236; SC-58236; 4-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide; SC-58236; SC-236

登记号

• CAS号: 170569-86-5
• MDL号: MFCD00941297
• PubChem SID: 162248841
• PubChem CID: 9865808

理论计算性质

• Acid pKa: 10.701169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1000624
• LogD (pH = 7.4): 4.0998726
• Log P: 4.100065
• 摩尔折射率: 91.9978 cm^3
• 极化性: 36.565216 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

分子性质

理化性质

• 溶解度: DMSO; DMSO: >20 mg/mL; Methaol
• 外观: White Solid; white to off-white powder
• 熔点: 146-148°C

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H11ClF3N3O2S

详细说明

Sigma Aldrich - PZ0106

Biochem/physiol Actions
SC-236 is a cyclooxygenase-2 (COX-2) inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - S199800

A highly selective and potent cyclooxygenase-2 inhibitor which has been shown to induce apoptosis in gastric cells via down-regulation of Akt and then release of cytochrome c. Its anti-inflammatory effects allows for potential use in therapy for inflammat

参考文献

• Fan, X.M. et al.: Digestion, 2, 75 (2006)
• Kim, S. et al.: Life Sci., 81, 863 (2006)
• Kim, S. et al.: J. Pharmacol. Exp. Therap., 313, 27 (2006)