N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 829213
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(ncnn1CC)C(Nc1ncc(c2nc(no2)CCOC)cc1)C
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NC(c1ncnn1CC)C
• InChI: InChI=1S/C16H21N7O2/c1-4-23-15(18-10-19-23)11(2)20-13-6-5-12(9-17-13)16-21-14(22-25-16)7-8-24-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,17,20)
• InChIKey: ZDZDSUPEIBEITP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.921496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5495762
• LogD (pH = 7.4): 1.6491852
• Log P: 1.6506232
• 摩尔折射率: 117.1629 cm^3
• 极化性: 34.946114 Å^3
• 极化表面积: 103.78 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: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.92
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 8