5-amino-N,1-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 308531
• 分子式: C6H10N4O
• 平均质量: 154.1698
• 单一同位素质量: 154.08546096
• SMILES: c1(c(n(nc1)C)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1cnn(c1N)C
• InChI: InChI=1S/C6H10N4O/c1-8-6(11)4-3-9-10(2)5(4)7/h3H,7H2,1-2H3,(H,8,11)
• InChIKey: LOYKLDXYNWYWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N,1-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-amino-N,1-dimethylpyrazole-4-carboxamide
• 别名: 5-amino-N,1-dimethyl-1H-pyrazole-4-carboxamide

登记号

• CAS号: 1022962-66-8
• MDL号: MFCD12030935

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6146239
• LogD (pH = 7.4): -0.61421806
• Log P: -0.6142127
• 摩尔折射率: 52.8902 cm^3
• 极化性: 14.783696 Å^3
• 极化表面积: 72.94 Å^2