2-bromo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)butanamide

• ChemBase编号: 72416
• 分子式: C15H18BrN3O2
• 平均质量: 352.22632
• 单一同位素质量: 351.05823883
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)Br
• InChI: InChI=1S/C15H18BrN3O2/c1-4-12(16)14(20)17-13-10(2)18(3)19(15(13)21)11-8-6-5-7-9-11/h5-9,12H,4H2,1-3H3,(H,17,20)
• InChIKey: RSLGQRKMKXCTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)butanamide
• IUPAC传统名: 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
• 别名: 2-Bromo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)butanamide

登记号

• PubChem SID: 162104181
• PubChem CID: 62856815

理论计算性质

• Acid pKa: 12.33665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9679388
• LogD (pH = 7.4): 1.9679345
• Log P: 1.9679389
• 摩尔折射率: 86.2401 cm^3
• 极化性: 32.2004 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT