ethyl 2-{5-[1-(cyclooctylamino)ethyl]-4H-1,2,4-triazol-3-yl}acetate

• ChemBase编号: 575028
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1([nH]c(nn1)CC(=O)OCC)C(NC1CCCCCCC1)C
• Canonical SMILES: CCOC(=O)Cc1nnc([nH]1)C(NC1CCCCCCC1)C
• InChI: InChI=1S/C16H28N4O2/c1-3-22-15(21)11-14-18-16(20-19-14)12(2)17-13-9-7-5-4-6-8-10-13/h12-13,17H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: KUTGRUULECNMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{5-[1-(cyclooctylamino)ethyl]-4H-1,2,4-triazol-3-yl}acetate
• IUPAC传统名: ethyl 2-{5-[1-(cyclooctylamino)ethyl]-4H-1,2,4-triazol-3-yl}acetate
• 别名: ethyl {5-[1-(cyclooctylamino)ethyl]-4H-1,2,4-triazol-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 6.6566954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35556492
• LogD (pH = 7.4): 0.6528037
• Log P: 0.7405186
• 摩尔折射率: 86.8166 cm^3
• 极化性: 33.611706 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.14
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7