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

• ChemBase编号: 407383
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: n1c(n[nH]c1CCNc1oc(nn1)CC)c1cnccc1
• Canonical SMILES: CCc1nnc(o1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C13H15N7O/c1-2-11-18-20-13(21-11)15-7-5-10-16-12(19-17-10)9-4-3-6-14-8-9/h3-4,6,8H,2,5,7H2,1H3,(H,15,20)(H,16,17,19)
• InChIKey: SOBIDYLUSUTYHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.494414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8550424
• LogD (pH = 7.4): 0.85854334
• Log P: 0.8620135
• 摩尔折射率: 90.473 cm^3
• 极化性: 28.724174 Å^3
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.79
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 6