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

• ChemBase编号: 82334
• 分子式: C15H17BrClN3O
• 平均质量: 370.67198
• 单一同位素质量: 369.02435186
• SMILES: n1c(c(c([nH]1)c1ccc(cc1)C(C)(C)C)Br)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1n[nH]c(c1Br)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H17BrClN3O/c1-15(2,3)10-6-4-9(5-7-10)13-12(16)14(20-19-13)18-11(21)8-17/h4-7H,8H2,1-3H3,(H2,18,19,20,21)
• InChIKey: KUVOQRHXYGJABI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00122885
• PubChem SID: 162069453
• PubChem CID: 2778390

理论计算性质

• Acid pKa: 10.997069
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.527971
• LogD (pH = 7.4): 4.5278726
• Log P: 4.527977
• 摩尔折射率: 90.9775 cm^3
• 极化性: 34.832912 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