(Z)-N'-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethenimidamide

• ChemBase编号: 57609
• 分子式: C7H9F3N4O
• 平均质量: 222.1677696
• 单一同位素质量: 222.07284559
• SMILES: n1n(c(cc1C(F)(F)F)C)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cn1nc(cc1C)C(F)(F)F)\N
• InChI: InChI=1S/C7H9F3N4O/c1-4-2-5(7(8,9)10)12-14(4)3-6(11)13-15/h2,15H,3H2,1H3,(H2,11,13)
• InChIKey: VHUCUWOMIIRBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethenimidamide
• IUPAC传统名: (Z)-N'-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenimidamide
• 别名: (1Z)-N'-Hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide

登记号

• MDL号: MFCD08557063
• PubChem SID: 162062372
• PubChem CID: 19615416

理论计算性质

• Log P: 0.60205317
• 摩尔折射率: 57.5634 cm^3
• 极化性: 16.624554 Å^3
• 极化表面积: 76.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.700879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5976622
• LogD (pH = 7.4): 0.58048403

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false