methyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 124459
• 分子式: C11H10FN3O2
• 平均质量: 235.2144032
• 单一同位素质量: 235.0757048
• SMILES: c1(c(cnn1c1cc(F)ccc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cnn(c1N)c1cccc(c1)F
• InChI: InChI=1S/C11H10FN3O2/c1-17-11(16)9-6-14-15(10(9)13)8-4-2-3-7(12)5-8/h2-6H,13H2,1H3
• InChIKey: QBBRSYOFRZQTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: methyl 5-amino-1-(3-fluorophenyl)pyrazole-4-carboxylate
• 别名: methyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate

登记号

• PubChem SID: 162218812
• PubChem CID: 51043311

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.115502
• LogD (pH = 7.4): 2.115607
• Log P: 2.1156082
• 摩尔折射率: 60.6151 cm^3
• 极化性: 22.683353 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true