ethyl 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 117920
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCn1c(c(cn1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnn(c1C)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H17N3O4/c1-3-24-17(23)14-10-18-20(11(14)2)9-8-19-15(21)12-6-4-5-7-13(12)16(19)22/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: CPNIIHDPRDAVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-methylpyrazole-4-carboxylate
• 别名: ethyl 1-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD16631862
• PubChem SID: 162089722
• PubChem CID: 45496697

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7064978
• LogD (pH = 7.4): 1.7065259
• Log P: 1.7065263
• 摩尔折射率: 99.1275 cm^3
• 极化性: 32.31988 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.202

产品相关信息

• 纯度: 95+%