3-{8-hydroxy-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid

• ChemBase编号: 121239
• 分子式: C9H10N4O3
• 平均质量: 222.2007
• 单一同位素质量: 222.0752902
• SMILES: c12n(nc(c(c1O)CCC(=O)O)C)cnn2
• Canonical SMILES: OC(=O)CCc1c(C)nn2c(c1O)nnc2
• InChI: InChI=1S/C9H10N4O3/c1-5-6(2-3-7(14)15)8(16)9-11-10-4-13(9)12-5/h4,16H,2-3H2,1H3,(H,14,15)
• InChIKey: PEPIJPXPEKSLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{8-hydroxy-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid
• IUPAC传统名: 3-{8-hydroxy-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid
• 别名: 3-(8-hydroxy-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoic acid

登记号

• PubChem SID: 162215592
• PubChem CID: 60180390

理论计算性质

• Acid pKa: 3.403753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4864502
• LogD (pH = 7.4): -3.977672
• Log P: -0.39735723
• 摩尔折射率: 66.4708 cm^3
• 极化性: 20.086712 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true