cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine

• ChemBase编号: 308232
• 分子式: C8H14N4
• 平均质量: 166.22356
• 单一同位素质量: 166.12184647
• SMILES: c1(ncnn1CC)C(C1CC1)N
• Canonical SMILES: CCn1ncnc1C(C1CC1)N
• InChI: InChI=1S/C8H14N4/c1-2-12-8(10-5-11-12)7(9)6-3-4-6/h5-7H,2-4,9H2,1H3
• InChIKey: PJRQWSHVFFLUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine
• IUPAC传统名: cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methanamine
• 别名: 1-cyclopropyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine

登记号

• CAS号: 1060817-20-0
• MDL号: MFCD11053934

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3460994
• LogD (pH = 7.4): -0.69700944
• Log P: 0.26286262
• 摩尔折射率: 58.3718 cm^3
• 极化性: 18.020325 Å^3
• 极化表面积: 56.73 Å^2