1-(2,4-dichlorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase编号: 271648
• 分子式: C13H10Cl2N2O2
• 平均质量: 297.1367
• 单一同位素质量: 296.01193293
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C13H10Cl2N2O2/c14-7-4-5-11(9(15)6-7)17-10-3-1-2-8(10)12(16-17)13(18)19/h4-6H,1-3H2,(H,18,19)
• InChIKey: QQGLPZJTZFWPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dichlorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(2,4-dichlorophenyl)-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• 别名: 1-(2,4-dichlorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD09045196
• PubChem SID: 164327558
• PubChem CID: 14576136

理论计算性质

• Acid pKa: 3.1467814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7543203
• LogD (pH = 7.4): 0.62786573
• Log P: 4.082366
• 摩尔折射率: 73.8262 cm^3
• 极化性: 28.201675 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

• 疏水性(logP): 4.193

产品相关信息

• 纯度: 95%