3-methyl-5-(pyrrolidin-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 309953
• 分子式: C7H12N4
• 平均质量: 152.19698
• 单一同位素质量: 152.1061964
• SMILES: n1c([nH]nc1C)C1NCCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1
• InChI: InChI=1S/C7H12N4/c1-5-9-7(11-10-5)6-3-2-4-8-6/h6,8H,2-4H2,1H3,(H,9,10,11)
• InChIKey: NYWMQSMKGVCQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(pyrrolidin-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-(pyrrolidin-2-yl)-1H-1,2,4-triazole
• 别名: 3-methyl-5-(2-pyrrolidinyl)-1H-1,2,4-triazole

登记号

• MDL号: MFCD22370151

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4890587
• LogD (pH = 7.4): -0.82692957
• Log P: -0.41230643
• 摩尔折射率: 43.4052 cm^3
• 极化性: 16.184082 Å^3
• 极化表面积: 53.6 Å^2