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

• ChemBase编号: 121052
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: n12c(nnc2CCCC(=O)O)ccc(n1)OC(C)C
• Canonical SMILES: OC(=O)CCCc1nnc2n1nc(cc2)OC(C)C
• InChI: InChI=1S/C12H16N4O3/c1-8(2)19-11-7-6-10-14-13-9(16(10)15-11)4-3-5-12(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
• InChIKey: NGHQCXMOSCDQHC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215405
• PubChem CID: 60177060

理论计算性质

• Acid pKa: 3.3286417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86608255
• LogD (pH = 7.4): -2.125993
• Log P: 1.2951864
• 摩尔折射率: 79.8689 cm^3
• 极化性: 25.688097 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true