3-(oxolan-3-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazole

• ChemBase编号: 728766
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c12n(c(cc(c3nc(no3)C3COCC3)n1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C14H16N6O2/c1-8(2)11-5-10(17-14-15-7-16-20(11)14)13-18-12(19-22-13)9-3-4-21-6-9/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: OHYCSCKEWHCSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 7-isopropyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1382625
• LogD (pH = 7.4): 2.1382632
• Log P: 2.1382632
• 摩尔折射率: 101.716 cm^3
• 极化性: 29.69294 Å^3
• 极化表面积: 91.23 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: 7
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.89
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3