3-[(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 768597
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2cc(C#N)ccc2)CC1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C21H24N6/c1-15-11-20(27-21(23-15)16(2)17(3)24-27)26-9-7-25(8-10-26)14-19-6-4-5-18(12-19)13-22/h4-6,11-12H,7-10,14H2,1-3H3
• InChIKey: MGWNOQGPPNXOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]benzonitrile
• IUPAC传统名: 3-[(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]benzonitrile
• 别名: 3-{[4-(2,3,5-trimethylpyrazolo[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): 1.346092
• LogD (pH = 7.4): 2.8393593
• Log P: 3.0541582
• 摩尔折射率: 118.064 cm^3
• 极化性: 40.234756 Å^3
• 极化表面积: 60.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.41
• 极化表面积: 60.46 Å^2
• 可自由旋转的化学键: 3