3-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid

• ChemBase编号: 120820
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: n12nc(n3nc(cc3C)C)ccc1nnc2CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc2n1nc(cc2)n1nc(cc1C)C
• InChI: InChI=1S/C13H14N6O2/c1-8-7-9(2)18(16-8)12-4-3-10-14-15-11(19(10)17-12)5-6-13(20)21/h3-4,7H,5-6H2,1-2H3,(H,20,21)
• InChIKey: SURKCMNYFPEBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
• IUPAC传统名: 3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
• 别名: 3-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid

登记号

• PubChem SID: 162215173
• PubChem CID: 56737831

理论计算性质

• Acid pKa: 2.7084062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4147446
• LogD (pH = 7.4): -2.7453315
• Log P: 0.29639617
• 摩尔折射率: 87.7402 cm^3
• 极化性: 27.57957 Å^3
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true