4-[(4-bromo-2-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)methoxy]-3-methoxybenzaldehyde

• ChemBase编号: 74549
• 分子式: C19H17BrN2O4
• 平均质量: 417.25328
• 单一同位素质量: 416.03716903
• SMILES: n1(n(c2ccccc2)c(=O)c(c1COc1c(cc(cc1)C=O)OC)Br)C
• Canonical SMILES: COc1cc(C=O)ccc1OCc1n(C)n(c(=O)c1Br)c1ccccc1
• InChI: InChI=1S/C19H17BrN2O4/c1-21-15(12-26-16-9-8-13(11-23)10-17(16)25-2)18(20)19(24)22(21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: WQZCDFNGJMYXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-bromo-2-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)methoxy]-3-methoxybenzaldehyde
• IUPAC传统名: 4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxybenzaldehyde
• 别名: 4-((4-bromo-2-methyl-5-oxo-1-phenyl(3-pyrazolin-3-yl))methoxy)-3-methoxybenzaldehyde

登记号

• MDL号: MFCD00245392
• PubChem SID: 162039468
• PubChem CID: 2735217

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8865383
• LogD (pH = 7.4): 2.8865383
• Log P: 2.8865383
• 摩尔折射率: 102.8769 cm^3
• 极化性: 38.330082 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true