3-methyl-6-(5-{spiro[2.5]octan-1-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 757177
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c(noc1C1C2(C1)CCCCC2)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CC21CCCCC2
• InChI: InChI=1S/C15H18N4O/c1-10-5-6-12(18-17-10)13-16-14(20-19-13)11-9-15(11)7-3-2-4-8-15/h5-6,11H,2-4,7-9H2,1H3
• InChIKey: PDHPSTLMGQFABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(5-{spiro[2.5]octan-1-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-methyl-6-(5-{spiro[2.5]octan-1-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-methyl-6-(5-spiro[2.5]oct-1-yl-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): 2.7500105
• LogD (pH = 7.4): 2.750028
• Log P: 2.7500281
• 摩尔折射率: 86.8755 cm^3
• 极化性: 28.913408 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.85
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2