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

• ChemBase编号: 855352
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c12n(c(cc(c3nc(no3)C(C)C)n1)C(C)C)ncn2
• Canonical SMILES: CC(c1noc(n1)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C13H16N6O/c1-7(2)10-5-9(16-13-14-6-15-19(10)13)12-17-11(8(3)4)18-20-12/h5-8H,1-4H3
• InChIKey: JITIUOZSCZYNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-oxadiazole
• 别名: 7-isopropyl-5-(3-isopropyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2939415
• LogD (pH = 7.4): 3.2939422
• Log P: 3.2939422
• 摩尔折射率: 96.9217 cm^3
• 极化性: 27.849121 Å^3
• 极化表面积: 82.0 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: 1.69
• LOG S: -2.63
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3