5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 278257
• 分子式: C11H9F2N3O2
• 平均质量: 253.2048664
• 单一同位素质量: 253.06628298
• SMILES: n12c(cc(n2)C(=O)O)nc(cc1C(F)F)C1CC1
• Canonical SMILES: FC(c1cc(nc2n1nc(c2)C(=O)O)C1CC1)F
• InChI: InChI=1S/C11H9F2N3O2/c12-10(13)8-3-6(5-1-2-5)14-9-4-7(11(17)18)15-16(8)9/h3-5,10H,1-2H2,(H,17,18)
• InChIKey: CIYZFIWSCDKTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD04967184
• PubChem SID: 164334167
• PubChem CID: 7017072

理论计算性质

• Acid pKa: 3.1334412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4231816
• LogD (pH = 7.4): -1.5398214
• Log P: 1.9166614
• 摩尔折射率: 67.61 cm^3
• 极化性: 20.998917 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): 1.539

产品相关信息

• 纯度: 95%