3-bromo-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 235924
• 分子式: C11H11BrN2O2
• 平均质量: 283.12124
• 单一同位素质量: 282.0003896
• SMILES: N1(C(CC(=N1)Br)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CC(=NN1c1ccc(cc1)C)Br
• InChI: InChI=1S/C11H11BrN2O2/c1-7-2-4-8(5-3-7)14-9(11(15)16)6-10(12)13-14/h2-5,9H,6H2,1H3,(H,15,16)
• InChIKey: LIYBPGOEFAXPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-bromo-2-(4-methylphenyl)-3,4-dihydropyrazole-3-carboxylic acid
• 别名: 3-bromo-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD22369802
• PubChem SID: 164291834
• PubChem CID: 71755600

理论计算性质

• Acid pKa: 3.2064443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4803838
• LogD (pH = 7.4): -0.683
• Log P: 2.6001806
• 摩尔折射率: 73.6555 cm^3
• 极化性: 23.945297 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 79 - 81°C
• 疏水性(logP): 3.399

产品相关信息

• 纯度: 95%