3-(5-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 519167
• 分子式: C16H13N7O2
• 平均质量: 335.32012
• 单一同位素质量: 335.11307269
• SMILES: c1(nc(on1)CCCc1nc(no1)c1ccncc1)c1nnccc1
• Canonical SMILES: n1ccc(cc1)c1noc(n1)CCCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H13N7O2/c1(4-13-19-15(22-24-13)11-6-9-17-10-7-11)5-14-20-16(23-25-14)12-3-2-8-18-21-12/h2-3,6-10H,1,4-5H2
• InChIKey: IBKOWPAFDYDDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-(5-{3-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9045951
• LogD (pH = 7.4): 1.9051766
• Log P: 1.905184
• 摩尔折射率: 111.0799 cm^3
• 极化性: 33.447346 Å^3
• 极化表面积: 116.51 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: 9
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.98
• 极化表面积: 116.51 Å^2
• 可自由旋转的化学键: 6