3-(azetidin-3-yl)-4-methyl-1H-pyrazole; bis(trifluoroacetic acid)

• ChemBase编号: 63051
• 分子式: C11H13F6N3O4
• 平均质量: 365.2290392
• 单一同位素质量: 365.08102523
• SMILES: c1(n[nH]cc1C)C1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1c[nH]nc1C1CNC1
• InChI: InChI=1S/C7H11N3.2C2HF3O2/c1-5-2-9-10-7(5)6-3-8-4-6;2*3-2(4,5)1(6)7/h2,6,8H,3-4H2,1H3,(H,9,10);2*(H,6,7)
• InChIKey: USLRRQJCYKNQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidin-3-yl)-4-methyl-1H-pyrazole; bis(trifluoroacetic acid)
• IUPAC传统名: 3-(azetidin-3-yl)-4-methyl-1H-pyrazole; bis(trifluoroacetic acid)
• 别名: 3-Azetidin-3-yl-4-methyl-1H-pyrazole di(trifluoroacetic acid salt)

登记号

• MDL号: MFCD21606274
• PubChem SID: 162028790
• PubChem CID: 71298999

理论计算性质

• Acid pKa: 16.249702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.732245
• LogD (pH = 7.4): -1.6802543
• Log P: 0.44847685
• 摩尔折射率: 40.2997 cm^3
• 极化性: 15.139366 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false