methyl 2-[1-(4-fluorophenyl)-5-hydroxy-1H-pyrazol-3-yl]acetate

• ChemBase编号: 34067
• 分子式: C12H11FN2O3
• 平均质量: 250.2257432
• 单一同位素质量: 250.07537044
• SMILES: c1c(ccc(c1)n1c(cc(n1)CC(=O)OC)O)F
• Canonical SMILES: COC(=O)Cc1nn(c(c1)O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c1-18-12(17)7-9-6-11(16)15(14-9)10-4-2-8(13)3-5-10/h2-6,16H,7H2,1H3
• InChIKey: SKBDAUNAQBARLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(4-fluorophenyl)-5-hydroxy-1H-pyrazol-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(4-fluorophenyl)-5-hydroxypyrazol-3-yl]acetate
• 别名: Methyl [1-(4-fluorophenyl)-5-hydroxy-1H-pyrazol-3-yl]acetate

登记号

• MDL号: MFCD07657902
• PubChem SID: 160997374
• PubChem CID: 4962312

理论计算性质

• Acid pKa: 6.5095797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1171014
• LogD (pH = 7.4): 1.2644736
• Log P: 2.1569846
• 摩尔折射率: 61.575 cm^3
• 极化性: 24.022131 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false