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

• ChemBase编号: 123836
• 分子式: C12H12FN3O2
• 平均质量: 249.2409832
• 单一同位素质量: 249.09135486
• SMILES: c1(c(cnn1c1cc(F)ccc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1cccc(c1)F
• InChI: InChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3
• InChIKey: YSWPRCFEKILVOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218189
• PubChem CID: 45494362

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4723103
• LogD (pH = 7.4): 2.472415
• Log P: 2.4724162
• 摩尔折射率: 65.3637 cm^3
• 极化性: 24.512127 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true