3-methyl-1-[4-(tribromo-1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 79041
• 分子式: C11H9Br3N4O
• 平均质量: 452.92736
• 单一同位素质量: 449.83264693
• SMILES: n1(c2ccc(cc2)NC(=O)NC)c(c(c(n1)Br)Br)Br
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C11H9Br3N4O/c1-15-11(19)16-6-2-4-7(5-3-6)18-10(14)8(12)9(13)17-18/h2-5H,1H3,(H2,15,16,19)
• InChIKey: JLGURDGLGLHWEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00117505
• PubChem SID: 162043804
• PubChem CID: 2774617

理论计算性质

• Acid pKa: 14.734301
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3990405
• LogD (pH = 7.4): 3.3990407
• Log P: 3.3990407
• 摩尔折射率: 86.3487 cm^3
• 极化性: 32.459156 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true