3-methyl-6-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 842906
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: n1c(noc1C(CC)(C)C)c1nnc(cc1)C
• Canonical SMILES: CCC(c1onc(n1)c1ccc(nn1)C)(C)C
• InChI: InChI=1S/C12H16N4O/c1-5-12(3,4)11-13-10(16-17-11)9-7-6-8(2)14-15-9/h6-7H,5H2,1-4H3
• InChIKey: DVQBWXHDSZVEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(1,1-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7712007
• LogD (pH = 7.4): 2.771218
• Log P: 2.7712183
• 摩尔折射率: 76.7552 cm^3
• 极化性: 24.84548 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.99
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3