N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide

• ChemBase编号: 595164
• 分子式: C22H18N8O2S
• 平均质量: 458.49572
• 单一同位素质量: 458.12734286
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCCc1nc(no1)c1ccccc1)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H18N8O2S/c31-18(24-12-10-19-25-21(29-32-19)15-5-2-1-3-6-15)14-33-20-9-8-17-26-27-22(30(17)28-20)16-7-4-11-23-13-16/h1-9,11,13H,10,12,14H2,(H,24,31)
• InChIKey: DLDVQPOEGVGDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-2-{[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 14.69046
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6381862
• LogD (pH = 7.4): 2.6469288
• Log P: 2.6470418
• 摩尔折射率: 157.6242 cm^3
• 极化性: 47.521713 Å^3
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.18
• LOG S: -6.61
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 8