6-{2-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 435120
• 分子式: C12H10N4O2S
• 平均质量: 274.2984
• 单一同位素质量: 274.05244658
• SMILES: c1(nc(on1)CCc1n[nH]c(=O)cc1)c1cscc1
• Canonical SMILES: O=c1ccc(n[nH]1)CCc1onc(n1)c1cscc1
• InChI: InChI=1S/C12H10N4O2S/c17-10-3-1-9(14-15-10)2-4-11-13-12(16-18-11)8-5-6-19-7-8/h1,3,5-7H,2,4H2,(H,15,17)
• InChIKey: UQLOMBFUWBORIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyridazin-3-one
• 别名: 6-{2-[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.506086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8949827
• LogD (pH = 7.4): 1.894676
• Log P: 1.8949866
• 摩尔折射率: 82.3187 cm^3
• 极化性: 26.395538 Å^3
• 极化表面积: 80.38 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.01
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4