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

• ChemBase编号: 307980
• 分子式: C7H12N4
• 平均质量: 152.19698
• 单一同位素质量: 152.1061964
• SMILES: c1(ncnn1C)C(C1CC1)N
• Canonical SMILES: NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C7H12N4/c1-11-7(9-4-10-11)6(8)5-2-3-5/h4-6H,2-3,8H2,1H3
• InChIKey: KMDDVVPUAMQTNR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971216

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7044337
• LogD (pH = 7.4): -1.055987
• Log P: -0.09394532
• 摩尔折射率: 53.6232 cm^3
• 极化性: 16.18299 Å^3
• 极化表面积: 56.73 Å^2