4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbohydrazide

• ChemBase编号: 233240
• 分子式: C11H9F3N4O2
• 平均质量: 286.2099696
• 单一同位素质量: 286.06776021
• SMILES: n1(nc(c(c1)O)C(=O)NN)c1c(C(F)(F)F)cccc1
• Canonical SMILES: NNC(=O)c1nn(cc1O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H9F3N4O2/c12-11(13,14)6-3-1-2-4-7(6)18-5-8(19)9(17-18)10(20)16-15/h1-5,19H,15H2,(H,16,20)
• InChIKey: IVMVFQXFYMNZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbohydrazide
• IUPAC传统名: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide
• 别名: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbohydrazide

登记号

• MDL号: MFCD06335056
• PubChem SID: 164289150
• PubChem CID: 2113983

理论计算性质

• Acid pKa: 6.6660757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1890032
• LogD (pH = 7.4): 1.4933964
• Log P: 2.2233624
• 摩尔折射率: 65.5648 cm^3
• 极化性: 23.571062 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.386

产品相关信息

• 纯度: 95%