5-(hydrazinecarbonyl)-N-methyl-1H-imidazole-4-carboxamide

• ChemBase编号: 307759
• 分子式: C6H9N5O2
• 平均质量: 183.16796
• 单一同位素质量: 183.07562455
• SMILES: c1(c(C(=O)NN)[nH]cn1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc[nH]c1C(=O)NN
• InChI: InChI=1S/C6H9N5O2/c1-8-5(12)3-4(6(13)11-7)10-2-9-3/h2H,7H2,1H3,(H,8,12)(H,9,10)(H,11,13)
• InChIKey: VPTBQUUIFKNKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydrazinecarbonyl)-N-methyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-(hydrazinecarbonyl)-N-methyl-1H-imidazole-4-carboxamide
• 别名: 5-(hydrazinocarbonyl)-N-methyl-1H-imidazole-4-carboxamide

登记号

• CAS号: 627470-09-1
• MDL号: MFCD20502592

理论计算性质

• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.2539587
• LogD (pH = 7.4): -2.932721
• Log P: -2.2108917
• 摩尔折射率: 46.0559 cm^3
• 极化性: 16.267027 Å^3
• 极化表面积: 112.9 Å^2