4-phenyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 574027
• 分子式: C25H23N5
• 平均质量: 393.48362
• 单一同位素质量: 393.19534576
• SMILES: c12c(cnn1cc(cn2)CN1CCC(C#N)(CC1)c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H23N5/c26-19-25(22-9-5-2-6-10-22)11-13-29(14-12-25)17-20-15-27-24-23(16-28-30(24)18-20)21-7-3-1-4-8-21/h1-10,15-16,18H,11-14,17H2
• InChIKey: MUZPUQDCFGMOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-4-carbonitrile
• 别名: 4-phenyl-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0693717
• LogD (pH = 7.4): 3.707434
• Log P: 4.0624723
• 摩尔折射率: 129.4097 cm^3
• 极化性: 46.523613 Å^3
• 极化表面积: 57.22 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: 2.01
• LOG S: -3.04
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 4