3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase编号: 230820
• 分子式: C14H9F3N2O2S
• 平均质量: 326.2936696
• 单一同位素质量: 326.0336832
• SMILES: c12c(cc(s2)C(=O)O)c(nn1c1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3N2O2S/c1-7-10-6-11(13(20)21)22-12(10)19(18-7)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,20,21)
• InChIKey: ZUGVILCKSWTFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC传统名: 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[2,3-c]pyrazole-5-carboxylic acid
• 别名: 3-Methyl-1-(3-trifluoromethyl-phenyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD03949057
• PubChem SID: 164286730
• PubChem CID: 2341204

理论计算性质

• Acid pKa: 3.3012888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8280737
• LogD (pH = 7.4): 0.5863868
• Log P: 4.0129285
• 摩尔折射率: 74.3832 cm^3
• 极化性: 28.197372 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 271 - 273°C
• 疏水性(logP): 4.896

产品相关信息

• 纯度: 95%