3-[5-(5-cyclopropyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 432876
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(C2CC2)ocn1
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1ncoc1C1CC1
• InChI: InChI=1S/C13H11N5O2/c1-7-2-5-9(17-16-7)12-15-13(20-18-12)10-11(8-3-4-8)19-6-14-10/h2,5-6,8H,3-4H2,1H3
• InChIKey: QSUTXDOWWLWKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-cyclopropyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(5-cyclopropyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(5-cyclopropyl-1,3-oxazol-4-yl)-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): 1.3363469
• LogD (pH = 7.4): 1.3363639
• Log P: 1.3363642
• 摩尔折射率: 91.7932 cm^3
• 极化性: 26.757277 Å^3
• 极化表面积: 90.73 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: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.45
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3