N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[2-(ethylsulfanyl)ethyl]cyclohexanamine

• ChemBase编号: 725528
• 分子式: C15H28N4S
• 平均质量: 296.47462
• 单一同位素质量: 296.20346792
• SMILES: c1(ncnn1CC)CN(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C1CCCCC1)Cc1ncnn1CC
• InChI: InChI=1S/C15H28N4S/c1-3-19-15(16-13-17-19)12-18(10-11-20-4-2)14-8-6-5-7-9-14/h13-14H,3-12H2,1-2H3
• InChIKey: DQAVONIAZIUZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[2-(ethylsulfanyl)ethyl]cyclohexanamine
• IUPAC传统名: N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[2-(ethylsulfanyl)ethyl]cyclohexanamine
• 别名: N-[2-(ethylthio)ethyl]-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86654687
• LogD (pH = 7.4): 2.5326588
• Log P: 2.930627
• 摩尔折射率: 99.6917 cm^3
• 极化性: 33.971474 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.37
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8