ethyl 2-(hydrazinecarbonyl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1-carboxylate

• ChemBase编号: 97743
• 分子式: C15H16F3N3O4
• 平均质量: 359.3004496
• 单一同位素质量: 359.10929067
• SMILES: N(N)C(=O)C1C(C1C(=O)Nc1cc(ccc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(C1C(=O)NN)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O4/c1-2-25-14(24)11-9(10(11)13(23)21-19)12(22)20-8-5-3-4-7(6-8)15(16,17)18/h3-6,9-11H,2,19H2,1H3,(H,20,22)(H,21,23)
• InChIKey: DNIWNXWOSLJJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(hydrazinecarbonyl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1-carboxylate
• IUPAC传统名: ethyl 2-(hydrazinecarbonyl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1-carboxylate
• 别名: Ethyl 2-(hydrazinocarbonyl)-3-([3-(trifluoromethyl)anilino]carbonyl)cyclopropanecarboxylate

登记号

• MDL号: MFCD01315623
• PubChem SID: 162084302
• PubChem CID: 2774381

理论计算性质

• Acid pKa: 11.363666
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7121178
• LogD (pH = 7.4): 0.7133153
• Log P: 0.7133736
• 摩尔折射率: 82.5977 cm^3
• 极化性: 30.293848 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 154-156°C

安全信息

• 保存注意事项: Irritant