3-{5-[1-(ethylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 599623
• 分子式: C11H14N4OS
• 平均质量: 250.32006
• 单一同位素质量: 250.08883209
• SMILES: n1c(noc1C(SCC)C)c1nnc(cc1)C
• Canonical SMILES: CCSC(c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C11H14N4OS/c1-4-17-8(3)11-12-10(15-16-11)9-6-5-7(2)13-14-9/h5-6,8H,4H2,1-3H3
• InChIKey: XCLKUQRYRNNHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(ethylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[1-(ethylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[1-(ethylthio)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8866915
• LogD (pH = 7.4): 1.8867086
• Log P: 1.8867087
• 摩尔折射率: 80.2237 cm^3
• 极化性: 26.153522 Å^3
• 极化表面积: 64.7 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: 0
• Log P: 2.22
• LOG S: -2.92
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4