methyl 2-{[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]hydrazido}-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 95784
• 分子式: C13H7ClF6N6O3
• 平均质量: 444.6764992
• 单一同位素质量: 444.01723511
• SMILES: n1c(c(cnc1NNC(=O)c1c(nc(nc1)Cl)C(F)(F)F)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cnc(nc1C(F)(F)F)NNC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H7ClF6N6O3/c1-29-9(28)5-3-22-11(24-7(5)13(18,19)20)26-25-8(27)4-2-21-10(14)23-6(4)12(15,16)17/h2-3H,1H3,(H,25,27)(H,22,24,26)
• InChIKey: YNKHAPYZQHUATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]hydrazido}-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: methyl 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-ylhydrazido]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: methyl 2-(2-{[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}hydrazino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• MDL号: MFCD02179968
• PubChem SID: 162082433
• PubChem CID: 2780389

理论计算性质

• Acid pKa: 9.315729
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1972203
• LogD (pH = 7.4): 3.1926389
• Log P: 3.1972795
• 摩尔折射率: 86.8189 cm^3
• 极化性: 30.159708 Å^3
• 极化表面积: 118.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true