5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 15217
• 分子式: C11H9F2N3O2
• 平均质量: 253.2048664
• 单一同位素质量: 253.06628298
• SMILES: c12n(c(cc(n2)C2CC2)C(F)F)ncc1C(=O)O
• Canonical SMILES: FC(c1cc(nc2n1ncc2C(=O)O)C1CC1)F
• InChI: InChI=1S/C11H9F2N3O2/c12-9(13)8-3-7(5-1-2-5)15-10-6(11(17)18)4-14-16(8)10/h3-5,9H,1-2H2,(H,17,18)
• InChIKey: AZZCLQRJWLKGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 5-Cyclopropyl-7-difluoromethyl-pyrazolo[1,5-a]-pyrimidine-3-carboxylic acid; 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

登记号

• MDL号: MFCD03075058
• PubChem SID: 160978524
• PubChem CID: 1096391

理论计算性质

• Acid pKa: 3.4664729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49450764
• LogD (pH = 7.4): -1.8547373
• Log P: 1.5308111
• 摩尔折射率: 67.982 cm^3
• 极化性: 20.99908 Å^3
• 极化表面积: 67.49 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

• 疏水性(logP): 1.538

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%