4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]benzaldehyde

• ChemBase编号: 231918
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)Nc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O2/c1-13-17(19-15-10-8-14(12-22)9-11-15)18(23)21(20(13)2)16-6-4-3-5-7-16/h3-12,19H,1-2H3
• InChIKey: QKMOYNJSMZQJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]benzaldehyde
• IUPAC传统名: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]benzaldehyde
• 别名: 4-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylamino)-benzaldehyde

登记号

• MDL号: MFCD04610467
• PubChem SID: 164287828
• PubChem CID: 2453610

理论计算性质

• Acid pKa: 14.695931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1189516
• LogD (pH = 7.4): 2.1189518
• Log P: 2.1189518
• 摩尔折射率: 92.9587 cm^3
• 极化性: 33.516537 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 177 - 178°C
• 疏水性(logP): 1.787

产品相关信息

• 纯度: 95%