4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 154818
• 分子式: C18H16F3N3O2S
• 平均质量: 395.3987496
• 单一同位素质量: 395.09153243
• SMILES: Cc1ccc(c(c1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F)C
• Canonical SMILES: Cc1ccc(c(c1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F)C
• InChI: InChI=1S/C18H16F3N3O2S/c1-11-3-4-12(2)15(9-11)16-10-17(18(19,20)21)23-24(16)13-5-7-14(8-6-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
• InChIKey: NTFOSUUWGCDXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• 别名: 2,5-Dimethyl-celecoxib; 2,5-Dimethylcelecoxib; 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide

登记号

• CAS号: 457639-26-8
• MDL号: MFCD19443858
• PubChem SID: 162248956
• PubChem CID: 11545682

理论计算性质

• Acid pKa: 10.701063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.52286
• LogD (pH = 7.4): 4.5226707
• Log P: 4.5228634
• 摩尔折射率: 97.2754 cm^3
• 极化性: 38.13224 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: ≥30 mg/mL
• 外观: off-white to light yellow powder

安全信息

• 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: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18H16F3N3O2S

详细说明

Sigma Aldrich - D7196

Biochem/physiol Actions
Celecoxib, and the inactive analog 2′,5′-dimethyl celecoxib both induce apoptosis in a many cancer cell lines by down-regulating the expression of survivin. This activiy is mediated via an AKT mediated pathway, and is unique to this class of cyclo-oxygenase inhibitors, as non-selective NSAIDs or other COX-2 specific inhibitors such as rofecoxib, do not effect survivin expression. Unlike celecoxib, 2′,5′-dimethyl celecoxib is devoid of any inhibitory activity against COX-2.

Sigma Aldrich - 35342

Biochem/physiol Actions
Celecoxib, and the inactive analog 2′,5′-dimethyl celecoxib both induce apoptosis in a many cancer cell lines by down-regulating the expression of survivin. This activiy is mediated via an AKT mediated pathway, and is unique to this class of cyclo-oxygenase inhibitors, as non-selective NSAIDs or other COX-2 specific inhibitors such as rofecoxib, do not effect survivin expression. Unlike celecoxib, 2′,5′-dimethyl celecoxib is devoid of any inhibitory activity against COX-2.
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC