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

• ChemBase编号: 124969
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n12nc(n3nc(cc3C)C)ccc1nnc2CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nnc2n1nc(cc2)n1nc(cc1C)C
• InChI: InChI=1S/C14H16N6O2/c1-9-8-10(2)19(17-9)13-7-6-12-16-15-11(20(12)18-13)4-3-5-14(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)
• InChIKey: HNDCVHFSVWILCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219322
• PubChem CID: 52897371

理论计算性质

• Acid pKa: 3.7279956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74344283
• LogD (pH = 7.4): -2.2253895
• Log P: 0.786731
• 摩尔折射率: 92.3412 cm^3
• 极化性: 29.406338 Å^3
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true