methyl 3-(4-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 121284
• 分子式: C12H11ClN2O2
• 平均质量: 250.68094
• 单一同位素质量: 250.05090528
• SMILES: c1(n(nc(c1)c1ccc(cc1)Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nn1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-15-11(12(16)17-2)7-10(14-15)8-3-5-9(13)6-4-8/h3-7H,1-2H3
• InChIKey: DRCATWBDNFNOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 5-(4-chlorophenyl)-2-methylpyrazole-3-carboxylate
• 别名: methyl 3-(4-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162215637
• PubChem CID: 13370530

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9616985
• LogD (pH = 7.4): 2.9617043
• Log P: 2.9617043
• 摩尔折射率: 76.4332 cm^3
• 极化性: 26.142227 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true