3-(4-chlorophenyl)-7-hydrazinyl-5-methylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 122660
• 分子式: C13H12ClN5
• 平均质量: 273.72088
• 单一同位素质量: 273.07812309
• SMILES: c12n(c(cc(n2)C)NN)ncc1c1ccc(cc1)Cl
• Canonical SMILES: NNc1cc(C)nc2n1ncc2c1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClN5/c1-8-6-12(18-15)19-13(17-8)11(7-16-19)9-2-4-10(14)5-3-9/h2-7,18H,15H2,1H3
• InChIKey: DFEPCPCGLXTVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-7-hydrazinyl-5-methylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-(4-chlorophenyl)-7-hydrazinyl-5-methylpyrazolo[1,5-a]pyrimidine
• 别名: 3-(4-chlorophenyl)-7-hydrazinyl-5-methylpyrazolo[1,5-a]pyrimidine

登记号

• PubChem SID: 162217013
• PubChem CID: 1960572

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4389136
• LogD (pH = 7.4): 2.5154774
• Log P: 2.5165465
• 摩尔折射率: 87.2661 cm^3
• 极化性: 29.5212 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true