2-[(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 461187
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C20H22N6/c1-2-18-13-20(26-19(23-18)7-8-22-26)25-11-9-24(10-12-25)15-17-6-4-3-5-16(17)14-21/h3-8,13H,2,9-12,15H2,1H3
• InChIKey: NMNPGYQENASYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]benzonitrile
• 别名: 2-{[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0596628
• LogD (pH = 7.4): 3.0571532
• Log P: 3.1099024
• 摩尔折射率: 113.0582 cm^3
• 极化性: 38.55376 Å^3
• 极化表面积: 60.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.97
• 极化表面积: 60.46 Å^2
• 可自由旋转的化学键: 4