2-[5-(3-bromophenyl)-1H-pyrazol-3-yl]-5-methylphenol

• ChemBase编号: 311365
• 分子式: C16H13BrN2O
• 平均质量: 329.19122
• 单一同位素质量: 328.02112505
• SMILES: c1(n[nH]c(c1)c1cc(Br)ccc1)c1c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)c1n[nH]c(c1)c1cccc(c1)Br
• InChI: InChI=1S/C16H13BrN2O/c1-10-5-6-13(16(20)7-10)15-9-14(18-19-15)11-3-2-4-12(17)8-11/h2-9,20H,1H3,(H,18,19)
• InChIKey: KHNMWEACJGZVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-bromophenyl)-1H-pyrazol-3-yl]-5-methylphenol
• IUPAC传统名: 2-[5-(3-bromophenyl)-1H-pyrazol-3-yl]-5-methylphenol
• 别名: 2-[5-(3-bromophenyl)-1H-pyrazol-3-yl]-5-methylphenol

登记号

• CAS号: 423753-91-7
• MDL号: MFCD20502999

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.856169
• LogD (pH = 7.4): 4.8490257
• Log P: 4.856341
• 摩尔折射率: 84.1682 cm^3
• 极化性: 34.03706 Å^3
• 极化表面积: 48.91 Å^2