4-bromo-1-[(4-methylphenyl)methyl]-1H-pyrazole-5-carbaldehyde

• ChemBase编号: 84541
• 分子式: C12H11BrN2O
• 平均质量: 279.13254
• 单一同位素质量: 278.00547498
• SMILES: n1(c(c(Br)cn1)C=O)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1c(Br)cnn1Cc1ccc(cc1)C
• InChI: InChI=1S/C12H11BrN2O/c1-9-2-4-10(5-3-9)7-15-12(8-16)11(13)6-14-15/h2-6,8H,7H2,1H3
• InChIKey: WIHLVGWCQXPMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1-[(4-methylphenyl)methyl]-1H-pyrazole-5-carbaldehyde
• IUPAC传统名: 4-bromo-2-[(4-methylphenyl)methyl]pyrazole-3-carbaldehyde
• 别名: 4-bromo-1-(4-methylbenzyl)-1H-pyrazole-5-carboxaldehyde

登记号

• MDL号: MFCD00105201
• PubChem SID: 162071657
• PubChem CID: 569648

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0402539
• LogD (pH = 7.4): 3.0402565
• Log P: 3.0402565
• 摩尔折射率: 78.6995 cm^3
• 极化性: 24.958338 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true