3-[6-(propan-2-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid

• ChemBase编号: 121331
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: n12c(nnc2CCC(=O)O)ccc(n1)OC(C)C
• Canonical SMILES: OC(=O)CCc1nnc2n1nc(cc2)OC(C)C
• InChI: InChI=1S/C11H14N4O3/c1-7(2)18-10-5-3-8-12-13-9(15(8)14-10)4-6-11(16)17/h3,5,7H,4,6H2,1-2H3,(H,16,17)
• InChIKey: XLHJVGFSFHWRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(propan-2-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
• IUPAC传统名: 3-{6-isopropoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanoic acid
• 别名: 3-(6-isopropoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid

登记号

• PubChem SID: 162215684
• PubChem CID: 71308109

理论计算性质

• Acid pKa: 3.2606199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3758096
• LogD (pH = 7.4): -2.5848222
• Log P: 0.8506177
• 摩尔折射率: 75.2679 cm^3
• 极化性: 23.864096 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true