2-bromo-N-[4-bromo-3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 82336
• 分子式: C15H17Br2N3O
• 平均质量: 415.12298
• 单一同位素质量: 412.97383618
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)c(c([nH]1)NC(=O)CBr)Br
• Canonical SMILES: BrCC(=O)Nc1[nH]nc(c1Br)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H17Br2N3O/c1-15(2,3)10-6-4-9(5-7-10)13-12(17)14(20-19-13)18-11(21)8-16/h4-7H,8H2,1-3H3,(H2,18,19,20,21)
• InChIKey: PBWKQNVADGRCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-[4-bromo-3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-bromo-N-[4-bromo-5-(4-tert-butylphenyl)-2H-pyrazol-3-yl]acetamide
• 别名: N1-{4-bromo-3-[4-(tert-butyl)phenyl]-1H-pyrazol-5-yl}-2-bromoacetamide

登记号

• MDL号: MFCD00114001
• PubChem SID: 162069455
• PubChem CID: 2778391

理论计算性质

• Acid pKa: 11.716259
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.674119
• LogD (pH = 7.4): 4.6741343
• Log P: 4.6741548
• 摩尔折射率: 92.6513 cm^3
• 极化性: 35.759445 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true