4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 28386
• 分子式: C11H13F3N6
• 平均质量: 286.2563296
• 单一同位素质量: 286.11537911
• SMILES: c1(c2nc(nc(C(F)(F)F)c2)NN)c(nn(c1)CC)C
• Canonical SMILES: NNc1nc(cc(n1)c1cn(nc1C)CC)C(F)(F)F
• InChI: InChI=1S/C11H13F3N6/c1-3-20-5-7(6(2)19-20)8-4-9(11(12,13)14)17-10(16-8)18-15/h4-5H,3,15H2,1-2H3,(H,16,17,18)
• InChIKey: VJINQPPROOIFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-(1-ethyl-3-methylpyrazol-4-yl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• 别名: 4-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-2-hydrazino-6-(trifluoromethyl)pyrimidine

登记号

• MDL号: MFCD04970350
• PubChem SID: 160991693
• PubChem CID: 7017804

理论计算性质

• Acid pKa: 14.944373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3178914
• LogD (pH = 7.4): 2.3205702
• Log P: 2.3329768
• 摩尔折射率: 80.9844 cm^3
• 极化性: 25.36247 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false