5-cyclopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 13028
• 分子式: C11H12F3N3O2
• 平均质量: 275.2270896
• 单一同位素质量: 275.0881613
• SMILES: C(=O)(c1cc2n(n1)C(CC(N2)C1CC1)C(F)(F)F)O
• Canonical SMILES: OC(=O)c1cc2n(n1)C(CC(N2)C1CC1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-6(5-1-2-5)15-9-4-7(10(18)19)16-17(8)9/h4-6,8,15H,1-3H2,(H,18,19)
• InChIKey: TZBYPYVUQVLWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-cyclopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-Cyclopropyl-7-trifluoromethyl-4,5,6,7-tetrahydro -pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD03044654
• PubChem SID: 160976335
• PubChem CID: 5767461

理论计算性质

• Acid pKa: 3.9164214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15716878
• LogD (pH = 7.4): -1.4564854
• Log P: 1.7502507
• 摩尔折射率: 70.9216 cm^3
• 极化性: 21.607832 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 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