5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol

• ChemBase编号: 82659
• 分子式: C8H9BrN4OS
• 平均质量: 289.15226
• 单一同位素质量: 287.96804393
• SMILES: n1(nc(C)c(c1C)Br)Cc1nnc(o1)S
• Canonical SMILES: Sc1nnc(o1)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H9BrN4OS/c1-4-7(9)5(2)13(12-4)3-6-10-11-8(15)14-6/h3H2,1-2H3,(H,11,15)
• InChIKey: KPWNHJXAVOVBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol
• IUPAC传统名: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol
• 别名: 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol

登记号

• CAS号: 175202-84-3
• MDL号: MFCD00052137
• PubChem SID: 162069778
• PubChem CID: 2778906

理论计算性质

• Acid pKa: 6.3957424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0067525
• LogD (pH = 7.4): 0.15139633
• Log P: 1.0573264
• 摩尔折射率: 74.6737 cm^3
• 极化性: 23.26032 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true