methyl 4-bromo-1-methyl-3-phenyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 124677
• 分子式: C12H11BrN2O2
• 平均质量: 295.13194
• 单一同位素质量: 294.0003896
• SMILES: c1(c(c(nn1C)c1ccccc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1Br)c1ccccc1
• InChI: InChI=1S/C12H11BrN2O2/c1-15-11(12(16)17-2)9(13)10(14-15)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: LCHZCHFCDYMKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-bromo-2-methyl-5-phenylpyrazole-3-carboxylate
• 别名: methyl 4-bromo-1-methyl-3-phenyl-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162219030
• PubChem CID: 50877098

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1264105
• LogD (pH = 7.4): 3.1264122
• Log P: 3.1264124
• 摩尔折射率: 79.2512 cm^3
• 极化性: 27.044203 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