3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine

• ChemBase编号: 307981
• 分子式: C8H16N4
• 平均质量: 168.23944
• 单一同位素质量: 168.13749653
• SMILES: c1(ncnn1C)C(CC(C)C)N
• Canonical SMILES: CC(CC(c1ncnn1C)N)C
• InChI: InChI=1S/C8H16N4/c1-6(2)4-7(9)8-10-5-11-12(8)3/h5-7H,4,9H2,1-3H3
• InChIKey: YOIGCOHFFYEZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine
• IUPAC传统名: 3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
• 别名: 3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)-1-butanamine

登记号

• CAS号: 959239-65-7
• MDL号: MFCD09864480

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8298297
• LogD (pH = 7.4): -0.16496669
• Log P: 0.73639554
• 摩尔折射率: 60.1034 cm^3
• 极化性: 18.74547 Å^3
• 极化表面积: 56.73 Å^2