5-(4-fluorophenyl)-7-(pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 38030
• 分子式: C15H7F6N3O2
• 平均质量: 375.2253992
• 单一同位素质量: 375.0442458
• SMILES: c1(n2c(cc(n2)C(=O)O)nc(c1)c1ccc(cc1)F)C(C(F)(F)F)(F)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc(nn2c(c1)C(C(F)(F)F)(F)F)C(=O)O
• InChI: InChI=1S/C15H7F6N3O2/c16-8-3-1-7(2-4-8)9-5-11(14(17,18)15(19,20)21)24-12(22-9)6-10(23-24)13(25)26/h1-6H,(H,25,26)
• InChIKey: JOILSEHAHMRFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-7-(pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-(4-fluorophenyl)-7-(pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-(4-Fluorophenyl)-7-(pentafluoroethyl)pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD04047210
• PubChem SID: 161001337
• PubChem CID: 1259793

理论计算性质

• Acid pKa: 3.1330452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0305133
• LogD (pH = 7.4): 0.91414
• Log P: 4.3706756
• 摩尔折射率: 86.1576 cm^3
• 极化性: 28.263515 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