1-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 306566
• 分子式: C7H11N5O
• 平均质量: 181.19514
• 单一同位素质量: 181.09636
• SMILES: c1(C(=O)N2CCNCC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCNCC1
• InChI: InChI=1S/C7H11N5O/c13-7(6-9-5-10-11-6)12-3-1-8-2-4-12/h5,8H,1-4H2,(H,9,10,11)
• InChIKey: WOTHUTXVSORKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

登记号

• MDL号: MFCD08669783

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3107517
• LogD (pH = 7.4): -1.643354
• Log P: -1.4422884
• 摩尔折射率: 48.2076 cm^3
• 极化性: 17.346504 Å^3
• 极化表面积: 73.91 Å^2