N'-(2-chloro-6-methylpyrimidine-4-carbonyl)-3-(trifluoromethyl)benzohydrazide

• ChemBase编号: 96689
• 分子式: C14H10ClF3N4O2
• 平均质量: 358.7030096
• 单一同位素质量: 358.04443792
• SMILES: n1c(nc(cc1C(=O)NNC(=O)c1cc(ccc1)C(F)(F)F)C)Cl
• Canonical SMILES: Cc1nc(Cl)nc(c1)C(=O)NNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10ClF3N4O2/c1-7-5-10(20-13(15)19-7)12(24)22-21-11(23)8-3-2-4-9(6-8)14(16,17)18/h2-6H,1H3,(H,21,23)(H,22,24)
• InChIKey: KIYSORJNVCJQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-chloro-6-methylpyrimidine-4-carbonyl)-3-(trifluoromethyl)benzohydrazide
• IUPAC传统名: N'-(2-chloro-6-methylpyrimidine-4-carbonyl)-3-(trifluoromethyl)benzohydrazide
• 别名: N'1-[(2-chloro-6-methylpyrimidin-4-yl)carbonyl]-3-(trifluoromethyl)benzene-1-carbohydrazide

登记号

• MDL号: MFCD00221264
• PubChem SID: 162083338
• PubChem CID: 2781920

理论计算性质

• Acid pKa: 11.28781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4687195
• LogD (pH = 7.4): 2.4686704
• Log P: 2.4687202
• 摩尔折射率: 81.0289 cm^3
• 极化性: 29.002983 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true