1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxylic acid

• ChemBase编号: 123193
• 分子式: C12H12F3N5O2
• 平均质量: 315.2511896
• 单一同位素质量: 315.09430931
• SMILES: n12c(nnc2ccc(n1)N1CC(C(=O)O)CCC1)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc2n(n1)c(nn2)C(F)(F)F
• InChI: InChI=1S/C12H12F3N5O2/c13-12(14,15)11-17-16-8-3-4-9(18-20(8)11)19-5-1-2-7(6-19)10(21)22/h3-4,7H,1-2,5-6H2,(H,21,22)
• InChIKey: MDPDYUNAPDOFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxylic acid
• 别名: 1-(3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 162217546
• PubChem CID: 42648483

理论计算性质

• Acid pKa: 3.8202972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19641371
• LogD (pH = 7.4): -1.3737131
• Log P: 1.8794339
• 摩尔折射率: 82.4107 cm^3
• 极化性: 24.989 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true