3-{1H-pyrazolo[3,4-b]pyridin-3-yl}azetidine; tris(trifluoroacetic acid)

• ChemBase编号: 62866
• 分子式: C15H13F9N4O6
• 平均质量: 516.2725488
• 单一同位素质量: 516.06913814
• SMILES: n1c(c2c([nH]1)nccc2)C1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: N1CC(C1)c1n[nH]c2c1cccn2.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
• InChI: InChI=1S/C9H10N4.3C2HF3O2/c1-2-7-8(6-4-10-5-6)12-13-9(7)11-3-1;3*3-2(4,5)1(6)7/h1-3,6,10H,4-5H2,(H,11,12,13);3*(H,6,7)
• InChIKey: SLGVCOZXSPHYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H-pyrazolo[3,4-b]pyridin-3-yl}azetidine; tris(trifluoroacetic acid)
• IUPAC传统名: 3-{1H-pyrazolo[3,4-b]pyridin-3-yl}azetidine; tris(trifluoroacetic acid)
• 别名: 3-Azetidin-3-yl-1H-pyrazolo[3,4-b]pyridine tris(trifluoroacetic acid salt)

登记号

• MDL号: MFCD21606134
• PubChem SID: 162028605
• PubChem CID: 71298868

理论计算性质

• 极化性: 19.32257 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 13.586881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0986278
• LogD (pH = 7.4): -2.1943495
• Log P: 0.10372296
• 摩尔折射率: 49.3819 cm^3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false