4-bromo-N'-hydroxy-1H-pyrazole-3-carboximidamide

• ChemBase编号: 84534
• 分子式: C4H5BrN4O
• 平均质量: 205.0127
• 单一同位素质量: 203.9646728
• SMILES: n1c(c(c[nH]1)Br)/C(=N/O)/N
• Canonical SMILES: N/C(=N\O)/c1n[nH]cc1Br
• InChI: InChI=1S/C4H5BrN4O/c5-2-1-7-8-3(2)4(6)9-10/h1,10H,(H2,6,9)(H,7,8)
• InChIKey: VUTNQBYDDJNENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-N'-hydroxy-1H-pyrazole-3-carboximidamide
• IUPAC传统名: 4-bromo-N'-hydroxy-1H-pyrazole-3-carboximidamide
• 别名: 4-bromo-N'-hydroxy-1H-pyrazole-3-carboximidamide

登记号

• MDL号: MFCD00663260
• PubChem SID: 162071650
• PubChem CID: 5905708

理论计算性质

• Acid pKa: 8.364202
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34867913
• LogD (pH = 7.4): 0.30470634
• Log P: 0.34931952
• 摩尔折射率: 40.0184 cm^3
• 极化性: 14.688388 Å^3
• 极化表面积: 87.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true