5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride

• ChemBase编号: 18373
• 分子式: C11H7ClF3N3O
• 平均质量: 289.6409896
• 单一同位素质量: 289.0229742
• SMILES: n12c(cc(nc1cc(n2)C(=O)Cl)C1CC1)C(F)(F)F
• Canonical SMILES: ClC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C1CC1
• InChI: InChI=1S/C11H7ClF3N3O/c12-10(19)7-4-9-16-6(5-1-2-5)3-8(11(13,14)15)18(9)17-7/h3-5H,1-2H2
• InChIKey: WZQIFXLAPFZVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride
• IUPAC传统名: 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride
• 别名: 5-Cyclopropyl-7-trifluoromethyl-pyrazolo-[1,5-a]pyrimidine-2-carbonyl chloride

登记号

• MDL号: MFCD04967295
• PubChem SID: 160981680
• PubChem CID: 6485418

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9387512
• LogD (pH = 7.4): 2.9387515
• Log P: 2.9387515
• 摩尔折射率: 72.3582 cm^3
• 极化性: 22.33657 Å^3
• 极化表面积: 47.26 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