1-(4-fluorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

• ChemBase编号: 252802
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(nn(c2c1CCCCC2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1CCCCC2)C(=O)O
• InChI: InChI=1S/C15H15FN2O2/c16-10-6-8-11(9-7-10)18-13-5-3-1-2-4-12(13)14(17-18)15(19)20/h6-9H,1-5H2,(H,19,20)
• InChIKey: PLMBWLDNELWLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(4-fluorophenyl)-4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• 别名: 1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD08691149
• PubChem SID: 164308712
• PubChem CID: 16227433

理论计算性质

• Acid pKa: 3.1469553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5781986
• LogD (pH = 7.4): 0.45163745
• Log P: 3.906116
• 摩尔折射率: 73.635 cm^3
• 极化性: 27.74627 Å^3
• 极化表面积: 55.12 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: 167 - 169°C
• 疏水性(logP): 4.18

产品相关信息

• 纯度: 95%