4-{5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 746331
• 分子式: C15H13N7O
• 平均质量: 307.31002
• 单一同位素质量: 307.11815807
• SMILES: c12n(c(cc(c3nc(no3)c3ccncc3)n1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C15H13N7O/c1-9(2)12-7-11(19-15-17-8-18-22(12)15)14-20-13(21-23-14)10-3-5-16-6-4-10/h3-9H,1-2H3
• InChIKey: QLLDEEXLCAORLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-(5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 7-isopropyl-5-[3-(4-pyridinyl)-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): 2.717341
• LogD (pH = 7.4): 2.7178764
• Log P: 2.717883
• 摩尔折射率: 116.3501 cm^3
• 极化性: 31.770805 Å^3
• 极化表面积: 94.89 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: 1.74
• LOG S: -2.93
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 3