4-phenyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonitrile

• ChemBase编号: 841137
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(C#N)(CC1)c1ccccc1)C
• Canonical SMILES: N#CC1(CCN(CC1)c1cc(C)nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-15-13-19(26-20(23-15)16(2)17(3)24-26)25-11-9-21(14-22,10-12-25)18-7-5-4-6-8-18/h4-8,13H,9-12H2,1-3H3
• InChIKey: FJISZHZVWGQZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonitrile
• 别名: 4-phenyl-1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4470246
• LogD (pH = 7.4): 3.4473429
• Log P: 3.447347
• 摩尔折射率: 113.6369 cm^3
• 极化性: 38.56148 Å^3
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.8
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 2