ethyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 95766
• 分子式: C8H9F3N4O2
• 平均质量: 250.1778696
• 单一同位素质量: 250.06776021
• SMILES: n1c(c(cnc1NN)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)NN
• InChI: InChI=1S/C8H9F3N4O2/c1-2-17-6(16)4-3-13-7(15-12)14-5(4)8(9,10)11/h3H,2,12H2,1H3,(H,13,14,15)
• InChIKey: AACBTFTUFBNVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: ethyl 2-hydrazino-4-(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• MDL号: MFCD00728688
• PubChem SID: 162082415
• PubChem CID: 2780356

理论计算性质

• Acid pKa: 14.264424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.700548
• LogD (pH = 7.4): 1.7027978
• Log P: 1.7441478
• 摩尔折射率: 54.7506 cm^3
• 极化性: 18.890278 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true