4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-1,2,4-triazol-5-yl)pentanoic acid

• ChemBase编号: 243895
• 分子式: C8H8F5N3O3
• 平均质量: 289.159436
• 单一同位素质量: 289.04858223
• SMILES: C(C(C(F)(F)F)(F)F)(c1ncnn1C)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(C(F)(F)F)(F)F)(c1ncnn1C)O
• InChI: InChI=1S/C8H8F5N3O3/c1-16-5(14-3-15-16)6(19,2-4(17)18)7(9,10)8(11,12)13/h3,19H,2H2,1H3,(H,17,18)
• InChIKey: MTXWIRHLJKYRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-1,2,4-triazol-5-yl)pentanoic acid
• IUPAC传统名: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(2-methyl-1,2,4-triazol-3-yl)pentanoic acid
• 别名: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-1,2,4-triazol-5-yl)pentanoic acid

登记号

• MDL号: MFCD22628403
• PubChem SID: 164299805
• PubChem CID: 71757373

理论计算性质

• Acid pKa: 3.3706114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4394755
• LogD (pH = 7.4): -2.732162
• Log P: 0.6790521
• 摩尔折射率: 60.8905 cm^3
• 极化性: 18.260406 Å^3
• 极化表面积: 88.24 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): -0.584

产品相关信息

• 纯度: 95%