5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}furan-2-carboxylic acid

• ChemBase编号: 30528
• 分子式: C11H9F3N2O3
• 平均质量: 274.1959696
• 单一同位素质量: 274.05652682
• SMILES: c1(nn(c(c1)C)Cc1oc(C(=O)O)cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O3/c1-6-4-9(11(12,13)14)15-16(6)5-7-2-3-8(19-7)10(17)18/h2-4H,5H2,1H3,(H,17,18)
• InChIKey: HQOQLZZLEMCUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl}furan-2-carboxylic acid
• 别名: 5-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid

登记号

• MDL号: MFCD02055859
• PubChem SID: 160993835
• PubChem CID: 921662

理论计算性质

• Acid pKa: 3.1398268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1076257
• LogD (pH = 7.4): -1.2288864
• Log P: 2.2266698
• 摩尔折射率: 69.85 cm^3
• 极化性: 20.974773 Å^3
• 极化表面积: 68.26 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