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

• ChemBase编号: 491446
• 分子式: C16H13FN8O
• 平均质量: 352.3258232
• 单一同位素质量: 352.1196353
• SMILES: c1(nc(on1)CCCn1nc(nn1)c1ccc(cc1)F)c1nnccc1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H13FN8O/c17-12-7-5-11(6-8-12)15-21-24-25(22-15)10-2-4-14-19-16(23-26-14)13-3-1-9-18-20-13/h1,3,5-9H,2,4,10H2
• InChIKey: CXHXGOPAYHACFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{3-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-(5-{3-[5-(4-fluorophenyl)-2H-tetrazol-2-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): 2.8909278
• LogD (pH = 7.4): 2.8909297
• Log P: 2.8909297
• 摩尔折射率: 125.6082 cm^3
• 极化性: 33.980465 Å^3
• 极化表面积: 108.3 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: 8
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.61
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 6