3-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 825509
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: c1(nc(on1)CCCC(C)C)c1nnccc1
• Canonical SMILES: CC(CCCc1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C12H16N4O/c1-9(2)5-3-7-11-14-12(16-17-11)10-6-4-8-13-15-10/h4,6,8-9H,3,5,7H2,1-2H3
• InChIKey: WEALQAALTRCQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.592322
• LogD (pH = 7.4): 2.5923238
• Log P: 2.5923238
• 摩尔折射率: 76.8388 cm^3
• 极化性: 24.92317 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.2
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5