3-methyl-6-{5-[1-(propan-2-yloxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 704302
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(noc1C(OC(C)C)C)c1nnc(cc1)C
• Canonical SMILES: CC(OC(c1onc(n1)c1ccc(nn1)C)C)C
• InChI: InChI=1S/C12H16N4O2/c1-7(2)17-9(4)12-13-11(16-18-12)10-6-5-8(3)14-15-10/h5-7,9H,1-4H3
• InChIKey: UEDZOVKZNGOWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(propan-2-yloxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-[5-(1-isopropoxyethyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(1-isopropoxyethyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6306207
• LogD (pH = 7.4): 1.6306378
• Log P: 1.630638
• 摩尔折射率: 78.5665 cm^3
• 极化性: 25.63511 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.52
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4