5-hydroxy-3-methyl-1H-pyrazole-1-carboximidamide

• ChemBase编号: 86111
• 分子式: C5H8N4O
• 平均质量: 140.14322
• 单一同位素质量: 140.0698109
• SMILES: n1(c(cc(n1)C)O)C(=N)N
• Canonical SMILES: Cc1cc(n(n1)C(=N)N)O
• InChI: InChI=1S/C5H8N4O/c1-3-2-4(10)9(8-3)5(6)7/h2,10H,1H3,(H3,6,7)
• InChIKey: YEWVDWICZGEOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-methyl-1H-pyrazole-1-carboximidamide
• IUPAC传统名: 5-hydroxy-3-methylpyrazole-1-carboximidamide
• 别名: 5-hydroxy-3-methyl-1H-pyrazole-1-carboximidamide

登记号

• MDL号: MFCD01764742
• PubChem SID: 162073227
• PubChem CID: 3515186

理论计算性质

• 极化性: 13.272575 Å^3
• 极化表面积: 87.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 4.5266967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6466272
• LogD (pH = 7.4): -0.603713
• Log P: -0.60403556
• 摩尔折射率: 56.7271 cm^3