(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methanamine

• ChemBase编号: 307323
• 分子式: C9H16N4
• 平均质量: 180.25014
• 单一同位素质量: 180.13749653
• SMILES: n1(c(nnc1)CN)C1CCCCC1
• Canonical SMILES: NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C9H16N4/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8/h7-8H,1-6,10H2
• InChIKey: KGYVXCXJTQNMPV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09931623

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2028177
• LogD (pH = 7.4): -0.50951076
• Log P: 0.11620562
• 摩尔折射率: 52.9403 cm^3
• 极化性: 19.86817 Å^3
• 极化表面积: 56.73 Å^2