methyl 2-(trichloroprop-2-enehydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 95716
• 分子式: C10H6Cl3F3N4O3
• 平均质量: 393.5338496
• 单一同位素质量: 391.94575777
• SMILES: n1c(c(cnc1NNC(=O)C(=C(Cl)Cl)Cl)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cnc(nc1C(F)(F)F)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H6Cl3F3N4O3/c1-23-8(22)3-2-17-9(18-5(3)10(14,15)16)20-19-7(21)4(11)6(12)13/h2H,1H3,(H,19,21)(H,17,18,20)
• InChIKey: HVDWXSFHSUROPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(trichloroprop-2-enehydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: methyl 2-(trichloroprop-2-enehydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: methyl 2-[2-(2,3,3-trichloroacryloyl)hydrazino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• MDL号: MFCD00112548
• PubChem SID: 162082365
• PubChem CID: 2780281

理论计算性质

• Acid pKa: 8.217652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9932034
• LogD (pH = 7.4): 2.9398923
• Log P: 2.9939399
• 摩尔折射率: 88.2224 cm^3
• 极化性: 28.125118 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true