1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 316537
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: n12c(ncn2)nc(cc1N1CCN(c2oc(nn2)CC)CC1)C
• Canonical SMILES: CCc1nnc(o1)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C14H18N8O/c1-3-11-18-19-14(23-11)21-6-4-20(5-7-21)12-8-10(2)17-13-15-9-16-22(12)13/h8-9H,3-7H2,1-2H3
• InChIKey: ABDLXOJSMTWBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.76877517
• LogD (pH = 7.4): 0.76878756
• Log P: 0.76878774
• 摩尔折射率: 97.8934 cm^3
• 极化性: 30.601505 Å^3
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.31
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3