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

• ChemBase编号: 124454
• 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)c1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C10H7ClFN3O2/c11-5-1-2-8(7(12)3-5)15-9(13)6(4-14-15)10(16)17/h1-4H,13H2,(H,16,17)
• InChIKey: DDNZMRALIODYBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218807
• PubChem CID: 15605601

理论计算性质

• Acid pKa: 4.1045384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9479243
• LogD (pH = 7.4): -0.7326948
• Log P: 2.3737588
• 摩尔折射率: 60.6508 cm^3
• 极化性: 22.570469 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