methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 307489
• 分子式: C7H14N4
• 平均质量: 154.21286
• 单一同位素质量: 154.12184647
• SMILES: n1(c(nnc1)CNC)CCC
• Canonical SMILES: CCCn1cnnc1CNC
• InChI: InChI=1S/C7H14N4/c1-3-4-11-6-9-10-7(11)5-8-2/h6,8H,3-5H2,1-2H3
• InChIKey: UFQHINLXKSGFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: N-methyl-1-(4-propyl-4H-1,2,4-triazol-3-yl)methanamine

登记号

• MDL号: MFCD08691600

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4836187
• LogD (pH = 7.4): -0.8097449
• Log P: -0.37115416
• 摩尔折射率: 45.9733 cm^3
• 极化性: 16.914698 Å^3
• 极化表面积: 42.74 Å^2