N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase编号: 239332
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O5/c1-14-20(21(27)24(23(14)2)16-7-5-4-6-8-16)22-19(26)13-29-17-10-9-15(12-25)11-18(17)28-3/h4-12H,13H2,1-3H3,(H,22,26)
• InChIKey: PCUIXYGWXWNGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC传统名: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• 别名: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide

登记号

• MDL号: MFCD06196462
• PubChem SID: 164295242
• PubChem CID: 2238604

理论计算性质

• Acid pKa: 12.193789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2255477
• LogD (pH = 7.4): 1.2255416
• Log P: 1.2255478
• 摩尔折射率: 108.4948 cm^3
• 极化性: 40.505592 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.216

产品相关信息

• 纯度: 95%