2-{[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetic acid

• ChemBase编号: 124948
• 分子式: C8H5F3N4O2S
• 平均质量: 278.2111096
• 单一同位素质量: 278.00853108
• SMILES: n12c(nnc1ccc(n2)SCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CSc1ccc2n(n1)c(nn2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N4O2S/c9-8(10,11)7-13-12-4-1-2-5(14-15(4)7)18-3-6(16)17/h1-2H,3H2,(H,16,17)
• InChIKey: TWDGSXDSARAMHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219301
• PubChem CID: 52319474

理论计算性质

• Acid pKa: 3.224381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9173291
• LogD (pH = 7.4): -2.103856
• Log P: 1.3372384
• 摩尔折射率: 68.7453 cm^3
• 极化性: 20.405344 Å^3
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true