3-(chloromethyl)-1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole

• ChemBase编号: 264271
• 分子式: C13H12ClFN2
• 平均质量: 250.6991832
• 单一同位素质量: 250.06730429
• SMILES: n1(nc(c2c1CCC2)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1nn(c2c1CCC2)c1ccc(cc1)F
• InChI: InChI=1S/C13H12ClFN2/c14-8-12-11-2-1-3-13(11)17(16-12)10-6-4-9(15)5-7-10/h4-7H,1-3,8H2
• InChIKey: VUAAAHVQNVXCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole
• IUPAC传统名: 3-(chloromethyl)-1-(4-fluorophenyl)-4H,5H,6H-cyclopenta[c]pyrazole
• 别名: 3-(chloromethyl)-1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole

登记号

• MDL号: MFCD13368206
• PubChem SID: 164320181
• PubChem CID: 47002186

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6422248
• LogD (pH = 7.4): 3.6422591
• Log P: 3.6422594
• 摩尔折射率: 66.8935 cm^3
• 极化性: 25.36626 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 101 - 103°C
• 疏水性(logP): 3.54

产品相关信息

• 纯度: 95%