N,N-dimethyl-N'-[4-(tribromo-1H-pyrazol-1-yl)phenyl]methanimidamide

• ChemBase编号: 79024
• 分子式: C12H11Br3N4
• 平均质量: 450.95454
• 单一同位素质量: 447.85338237
• SMILES: n1(c2ccc(cc2)/N=C/N(C)C)c(c(c(n1)Br)Br)Br
• Canonical SMILES: CN(/C=N/c1ccc(cc1)n1nc(c(c1Br)Br)Br)C
• InChI: InChI=1S/C12H11Br3N4/c1-18(2)7-16-8-3-5-9(6-4-8)19-12(15)10(13)11(14)17-19/h3-7H,1-2H3
• InChIKey: ONJAZRXGWHQLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-[4-(tribromo-1H-pyrazol-1-yl)phenyl]methanimidamide
• IUPAC传统名: N,N-dimethyl-N'-[4-(tribromopyrazol-1-yl)phenyl]methanimidamide
• 别名: N,N-dimethyl-N'-[4-(3,4,5-tribromo-1H-pyrazol-1-yl)phenyl]iminoformamide

登记号

• MDL号: MFCD00117477
• PubChem SID: 162043787
• PubChem CID: 2774591

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.094699
• LogD (pH = 7.4): 2.1057506
• Log P: 3.8774776
• 摩尔折射率: 90.7667 cm^3
• 极化性: 33.62251 Å^3
• 极化表面积: 33.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true