N'-(2-chloro-6-methylpyrimidine-4-carbonyl)-2-(trifluoromethoxy)benzohydrazide

• ChemBase编号: 96690
• 分子式: C14H10ClF3N4O3
• 平均质量: 374.7024096
• 单一同位素质量: 374.03935254
• SMILES: n1c(nc(cc1C(=O)NNC(=O)c1c(cccc1)OC(F)(F)F)C)Cl
• Canonical SMILES: Cc1nc(Cl)nc(c1)C(=O)NNC(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H10ClF3N4O3/c1-7-6-9(20-13(15)19-7)12(24)22-21-11(23)8-4-2-3-5-10(8)25-14(16,17)18/h2-6H,1H3,(H,21,23)(H,22,24)
• InChIKey: DAFHUSJCZIYUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-chloro-6-methylpyrimidine-4-carbonyl)-2-(trifluoromethoxy)benzohydrazide
• IUPAC传统名: N'-(2-chloro-6-methylpyrimidine-4-carbonyl)-2-(trifluoromethoxy)benzohydrazide
• 别名: N'1-[(2-chloro-6-methylpyrimidin-4-yl)carbonyl]-2-(trifluoromethoxy)benzene-1-carbohydrazide

登记号

• MDL号: MFCD00221265
• PubChem SID: 162083339
• PubChem CID: 2781922

理论计算性质

• Acid pKa: 11.273623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0219827
• LogD (pH = 7.4): 3.021932
• Log P: 3.0219831
• 摩尔折射率: 78.1255 cm^3
• 极化性: 29.794802 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true