7-hydrazinyl-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 115065
• 分子式: C15H14F3N5
• 平均质量: 321.3003696
• 单一同位素质量: 321.12013013
• SMILES: n12c(c(c(n1)C)c1ccc(C(F)(F)F)cc1)nc(cc2NN)C
• Canonical SMILES: NNc1cc(C)nc2n1nc(c2c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C15H14F3N5/c1-8-7-12(21-19)23-14(20-8)13(9(2)22-23)10-3-5-11(6-4-10)15(16,17)18/h3-7,21H,19H2,1-2H3
• InChIKey: POMNCJDEXUXROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydrazinyl-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-hydrazinyl-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• 别名: 7-hydrazino-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

登记号

• MDL号: MFCD16652835
• PubChem SID: 162099813
• PubChem CID: 45496364

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8426578
• LogD (pH = 7.4): 2.9206302
• Log P: 2.9217205
• 摩尔折射率: 93.0265 cm^3
• 极化性: 30.418196 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.54476

产品相关信息

• 纯度: 95+%