N,N-dimethyl-N'-[2-(tribromo-1H-pyrazol-1-yl)ethyl]ethanimidamide

• ChemBase编号: 79040
• 分子式: C9H13Br3N4
• 平均质量: 416.93832
• 单一同位素质量: 413.86903244
• SMILES: n1(c(c(c(n1)Br)Br)Br)CC/N=C(/N(C)C)\C
• Canonical SMILES: CN(/C(=N/CCn1nc(c(c1Br)Br)Br)/C)C
• InChI: InChI=1S/C9H13Br3N4/c1-6(15(2)3)13-4-5-16-9(12)7(10)8(11)14-16/h4-5H2,1-3H3
• InChIKey: ZCSRCFBOIALIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-[2-(tribromo-1H-pyrazol-1-yl)ethyl]ethanimidamide
• IUPAC传统名: N,N-dimethyl-N'-[2-(tribromopyrazol-1-yl)ethyl]ethanimidamide
• 别名: N1,N1-dimethyl-N'1-[2-(3,4,5-tribromo-1H-pyrazol-1-yl)ethyl]ethanimidamide

登记号

• MDL号: MFCD00117502
• PubChem SID: 162043803
• PubChem CID: 2774615

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17086951
• LogD (pH = 7.4): -0.16527693
• Log P: 2.2445178
• 摩尔折射率: 88.0961 cm^3
• 极化性: 29.10989 Å^3
• 极化表面积: 33.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true