ethyl 5-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 86819
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1c(cc(n1Cc1ccc(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H18N2O2/c1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3
• InChIKey: ISVCHIZPICJRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
• 别名: ethyl 5-methyl-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD00278589
• PubChem SID: 162073935
• PubChem CID: 40428643

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3846962
• LogD (pH = 7.4): 3.384697
• Log P: 3.384697
• 摩尔折射率: 86.1668 cm^3
• 极化性: 28.291168 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true