3-[5-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 834362
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C13H13N5OS/c1-4-9-11(20-8(3)14-9)13-15-12(18-19-13)10-6-5-7(2)16-17-10/h5-6H,4H2,1-3H3
• InChIKey: OWOJQXLYIJXKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(4-ethyl-2-methyl-1,3-thiazol-5-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): 1.9627211
• LogD (pH = 7.4): 1.9627788
• Log P: 1.9627795
• 摩尔折射率: 97.7643 cm^3
• 极化性: 29.18341 Å^3
• 极化表面积: 77.59 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: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.38
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 3