3-(pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 310434
• 分子式: C6H10N4O
• 平均质量: 154.1698
• 单一同位素质量: 154.08546096
• SMILES: [nH]1c(n[nH]c1=O)C1NCCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)C1CCCN1
• InChI: InChI=1S/C6H10N4O/c11-6-8-5(9-10-6)4-2-1-3-7-4/h4,7H,1-3H2,(H2,8,9,10,11)
• InChIKey: IVIHAAAPBFQIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(pyrrolidin-2-yl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-pyrrolidin-2-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

登记号

• CAS号: 933714-04-6
• MDL号: MFCD20502947

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.325561
• LogD (pH = 7.4): -1.7945486
• Log P: -1.3037009
• 摩尔折射率: 38.5862 cm^3
• 极化性: 14.981738 Å^3
• 极化表面积: 65.52 Å^2