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

• ChemBase编号: 499211
• 分子式: C13H10F2N2O3
• 平均质量: 280.2269064
• 单一同位素质量: 280.06594863
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1cc(c(c(c1)O)F)F
• Canonical SMILES: OC(=O)c1nn(c2c1CCC2)c1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C13H10F2N2O3/c14-8-4-6(5-10(18)11(8)15)17-9-3-1-2-7(9)12(16-17)13(19)20/h4-5,18H,1-3H2,(H,19,20)
• InChIKey: VNLXMPRLEJSAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1468916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52449715
• LogD (pH = 7.4): -0.8209928
• Log P: 2.8561153
• 摩尔折射率: 66.6303 cm^3
• 极化性: 24.534 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.85
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2