5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

• ChemBase编号: 253692
• 分子式: C5H6F3N3OS
• 平均质量: 213.1808496
• 单一同位素质量: 213.01836749
• SMILES: N1(C(C(F)(F)F)(CC=N1)O)C(=S)N
• Canonical SMILES: NC(=S)N1N=CCC1(O)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3OS/c6-5(7,8)4(12)1-2-10-11(4)3(9)13/h2,12H,1H2,(H2,9,13)
• InChIKey: ADMRFPOKULDTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
• IUPAC传统名: 5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
• 别名: 5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

登记号

• MDL号: MFCD03150934
• PubChem SID: 164309602
• PubChem CID: 3248045

理论计算性质

• Acid pKa: 9.104178
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5846595
• LogD (pH = 7.4): 0.57639515
• Log P: 0.58477134
• 摩尔折射率: 42.9335 cm^3
• 极化性: 15.876562 Å^3
• 极化表面积: 61.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.677

产品相关信息

• 纯度: 95%