5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 25779
• 分子式: C14H10F3N3O2S
• 平均质量: 341.3083096
• 单一同位素质量: 341.04458224
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)c1sc(cc1)CC)C(F)(F)F
• Canonical SMILES: CCc1ccc(s1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H10F3N3O2S/c1-2-7-3-4-10(23-7)8-5-11(14(15,16)17)20-12(18-8)6-9(19-20)13(21)22/h3-6H,2H2,1H3,(H,21,22)
• InChIKey: SFBIIGRAKCKHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-(5-Ethylthien-2-yl)-7-(trifluoromethyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD04045306
• PubChem SID: 160989086
• PubChem CID: 4769212

理论计算性质

• Acid pKa: 3.1326926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0544572
• LogD (pH = 7.4): 0.93832487
• Log P: 4.3949084
• 摩尔折射率: 87.7434 cm^3
• 极化性: 29.184986 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false