5-amino-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 124522
• 分子式: C11H8F3N3O3
• 平均质量: 287.1947296
• 单一同位素质量: 287.05177579
• SMILES: c1(c(cnn1c1ccc(OC(F)(F)F)cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1cnn(c1N)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H8F3N3O3/c12-11(13,14)20-7-3-1-6(2-4-7)17-9(15)8(5-16-17)10(18)19/h1-5H,15H2,(H,18,19)
• InChIKey: ZIMJWVZGKQPFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-amino-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
• 别名: 5-amino-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-4-carboxylic acid

登记号

• PubChem SID: 162218875
• PubChem CID: 51048875

理论计算性质

• Acid pKa: 4.106834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.633523
• LogD (pH = 7.4): -0.04750054
• Log P: 3.0581238
• 摩尔折射率: 58.6999 cm^3
• 极化性: 22.939692 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true