4-{6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}butanoic acid

• ChemBase编号: 120935
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: n12c(nnc2CCCC(=O)O)ccc(n1)OC
• Canonical SMILES: COc1ccc2n(n1)c(CCCC(=O)O)nn2
• InChI: InChI=1S/C10H12N4O3/c1-17-9-6-5-8-12-11-7(14(8)13-9)3-2-4-10(15)16/h5-6H,2-4H2,1H3,(H,15,16)
• InChIKey: PWMPKVRCKMCMKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215288
• PubChem CID: 56761486

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6381737
• LogD (pH = 7.4): -2.8990757
• Log P: 0.5218034
• 摩尔折射率: 70.7015 cm^3
• 极化性: 22.04326 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
• Acid pKa: 3.3300314