3-(5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 590340
• 分子式: C12H11N5OS2
• 平均质量: 305.37864
• 单一同位素质量: 305.040502
• SMILES: c1(nc(on1)Cc1nc(sc1)SCC)c1nnccc1
• Canonical SMILES: CCSc1scc(n1)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C12H11N5OS2/c1-2-19-12-14-8(7-20-12)6-10-15-11(17-18-10)9-4-3-5-13-16-9/h3-5,7H,2,6H2,1H3
• InChIKey: LCWDATJAMLWXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-(5-{[2-(ethylthio)-1,3-thiazol-4-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7325478
• LogD (pH = 7.4): 2.73257
• Log P: 2.7325702
• 摩尔折射率: 90.4486 cm^3
• 极化性: 29.895542 Å^3
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.23
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 5