ethyl 1-(3-cyanophenyl)-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 280066
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: c1(c(n(nc1)c1cc(C#N)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1cccc(c1)C#N
• InChI: InChI=1S/C14H13N3O2/c1-3-19-14(18)13-9-16-17(10(13)2)12-6-4-5-11(7-12)8-15/h4-7,9H,3H2,1-2H3
• InChIKey: MKNUPIXJBOEBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-cyanophenyl)-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(3-cyanophenyl)-5-methylpyrazole-4-carboxylate
• 别名: ethyl 1-(3-cyanophenyl)-5-methyl-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD09040627
• PubChem SID: 180665597
• PubChem CID: 16228693

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4749937
• LogD (pH = 7.4): 2.4750066
• Log P: 2.4750068
• 摩尔折射率: 72.0649 cm^3
• 极化性: 27.267864 Å^3
• 极化表面积: 67.91 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

• 疏水性(logP): 2.651

产品相关信息

• 纯度: 95%