4-methoxyphenyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 81374
• 分子式: C12H11ClN2O3
• 平均质量: 266.68034
• 单一同位素质量: 266.0458199
• SMILES: n1c(cc(n1C)Cl)C(=O)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC(=O)c1nn(c(c1)Cl)C
• InChI: InChI=1S/C12H11ClN2O3/c1-15-11(13)7-10(14-15)12(16)18-9-5-3-8(17-2)4-6-9/h3-7H,1-2H3
• InChIKey: SCLFRUHIQBBMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxyphenyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: 4-methoxyphenyl 5-chloro-1-methylpyrazole-3-carboxylate
• 别名: 4-methoxyphenyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD00106223
• PubChem SID: 162068493
• PubChem CID: 2777249

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4097755
• LogD (pH = 7.4): 2.4097757
• Log P: 2.4097757
• 摩尔折射率: 77.6614 cm^3
• 极化性: 25.560324 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true