4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid

• ChemBase编号: 283604
• 分子式: C9H11F3N2O2
• 平均质量: 236.1910496
• 单一同位素质量: 236.07726226
• SMILES: c1(nn(c(c1)C)CCCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2/c1-6-5-7(9(10,11)12)13-14(6)4-2-3-8(15)16/h5H,2-4H2,1H3,(H,15,16)
• InChIKey: UFNIIMKJJIBPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
• IUPAC传统名: 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
• 别名: 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid

登记号

• MDL号: MFCD08696419
• PubChem SID: 180669135
• PubChem CID: 19622721

理论计算性质

• Acid pKa: 3.8825037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24517882
• LogD (pH = 7.4): -1.3546634
• Log P: 1.8680233
• 摩尔折射率: 61.2518 cm^3
• 极化性: 18.225615 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.626

产品相关信息

• 纯度: 95%