(4-chlorophenyl)methyl 2-(2-chloroacetohydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 95724
• 分子式: C15H11Cl2F3N4O3
• 平均质量: 423.1740496
• 单一同位素质量: 422.01603025
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)OCc1ccc(cc1)Cl)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNc1ncc(c(n1)C(F)(F)F)C(=O)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H11Cl2F3N4O3/c16-5-11(25)23-24-14-21-6-10(12(22-14)15(18,19)20)13(26)27-7-8-1-3-9(17)4-2-8/h1-4,6H,5,7H2,(H,23,25)(H,21,22,24)
• InChIKey: QKLUKJHXGTZBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-chlorophenyl)methyl 2-(2-chloroacetohydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: (4-chlorophenyl)methyl 2-(2-chloroacetohydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: 4-chlorobenzyl 2-[2-(2-chloroacetyl)hydrazino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• MDL号: MFCD00098104
• PubChem SID: 162082373
• PubChem CID: 2780294

理论计算性质

• Acid pKa: 9.561086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.960194
• LogD (pH = 7.4): 3.9575822
• Log P: 3.9602277
• 摩尔折射率: 92.5544 cm^3
• 极化性: 33.841248 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true