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

• ChemBase编号: 60841
• 分子式: C12H11FN2O3
• 平均质量: 250.2257432
• 单一同位素质量: 250.07537044
• SMILES: n1(c(c(c(n1)C)CC(=O)O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-8(13)3-5-9/h2-5,18H,6H2,1H3,(H,16,17)
• InChIKey: VBUUSHQDCJHJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-fluorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetic acid
• IUPAC传统名: [1-(4-fluorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]acetic acid
• 别名: [1-(4-Fluorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetic acid

登记号

• MDL号: MFCD19103540
• PubChem SID: 162026582
• PubChem CID: 26316630

理论计算性质

• Acid pKa: 3.7535472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.075761825
• LogD (pH = 7.4): -2.3925393
• Log P: 1.5435896
• 摩尔折射率: 61.7694 cm^3
• 极化性: 23.706408 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 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