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

• ChemBase编号: 38000
• 分子式: C11H7ClF3N3O2
• 平均质量: 305.6403896
• 单一同位素质量: 305.01788882
• SMILES: c12n(c(cc(n2)C2CC2)C(F)(F)F)nc(c1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1Cl)nc(cc2C(F)(F)F)C1CC1
• InChI: InChI=1S/C11H7ClF3N3O2/c12-7-8(10(19)20)17-18-6(11(13,14)15)3-5(4-1-2-4)16-9(7)18/h3-4H,1-2H2,(H,19,20)
• InChIKey: JTRFPJMVOIOIEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05239177
• PubChem SID: 161001307
• PubChem CID: 1153123

理论计算性质

• Acid pKa: 2.9972935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.544372
• LogD (pH = 7.4): -0.46545255
• Log P: 3.0094664
• 摩尔折射率: 73.3045 cm^3
• 极化性: 22.97849 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false