5-amino-1-(2-chloro-5-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 124455
• 分子式: C10H7ClFN3O2
• 平均质量: 255.6328832
• 单一同位素质量: 255.02108238
• SMILES: n1(c(c(cn1)C(=O)O)N)c1cc(ccc1Cl)F
• Canonical SMILES: Fc1ccc(c(c1)n1ncc(c1N)C(=O)O)Cl
• InChI: InChI=1S/C10H7ClFN3O2/c11-7-2-1-5(12)3-8(7)15-9(13)6(4-14-15)10(16)17/h1-4H,13H2,(H,16,17)
• InChIKey: BAVCTQYCESDIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-(2-chloro-5-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-amino-1-(2-chloro-5-fluorophenyl)pyrazole-4-carboxylic acid
• 别名: 5-amino-1-(2-chloro-5-fluorophenyl)-1H-pyrazole-4-carboxylic acid

登记号

• PubChem SID: 162218808
• PubChem CID: 51043126

理论计算性质

• Acid pKa: 4.105587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9484834
• LogD (pH = 7.4): -0.73231894
• Log P: 2.3737588
• 摩尔折射率: 60.6508 cm^3
• 极化性: 22.582348 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true