1-(2,4-dichlorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

• ChemBase编号: 263280
• 分子式: C15H14Cl2N2O2
• 平均质量: 325.18986
• 单一同位素质量: 324.04323306
• SMILES: n1(nc(c2c1CCCCC2)C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1nc(c2c1CCCCC2)C(=O)O
• InChI: InChI=1S/C15H14Cl2N2O2/c16-9-6-7-13(11(17)8-9)19-12-5-3-1-2-4-10(12)14(18-19)15(20)21/h6-8H,1-5H2,(H,20,21)
• InChIKey: FTEMDLUDGXXSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dichlorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(2,4-dichlorophenyl)-4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• 别名: 1-(2,4-dichlorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD09050188
• PubChem SID: 164319190
• PubChem CID: 16777724

理论计算性质

• Acid pKa: 3.146811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6434813
• LogD (pH = 7.4): 1.5170071
• Log P: 4.9715033
• 摩尔折射率: 83.0282 cm^3
• 极化性: 31.859938 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): 5.311

产品相关信息

• 纯度: 95%