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

• ChemBase编号: 55899
• 分子式: C11H11ClF3N3O2
• 平均质量: 309.6721496
• 单一同位素质量: 309.04918895
• SMILES: c12n(nc(c1Cl)C(=O)O)C(C(F)(F)F)CC(N2)C1CC1
• Canonical SMILES: OC(=O)c1nn2c(c1Cl)NC(CC2C(F)(F)F)C1CC1
• InChI: InChI=1S/C11H11ClF3N3O2/c12-7-8(10(19)20)17-18-6(11(13,14)15)3-5(4-1-2-4)16-9(7)18/h4-6,16H,1-3H2,(H,19,20)
• InChIKey: YVHBDEDCNAKORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-cyclopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 3-chloro-5-cyclopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 3-Chloro-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD12028414
• PubChem SID: 162060662
• PubChem CID: 25220806

理论计算性质

• Acid pKa: 3.7796602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63170487
• LogD (pH = 7.4): -0.9176499
• Log P: 2.3542953
• 摩尔折射率: 75.7264 cm^3
• 极化性: 23.653816 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