N-[(5-{[4-(2-methylphenyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 778247
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-17-5-3-4-6-23(17)20-9-7-19(8-10-20)15-26-11-12-27-22(16-26)13-21(25-27)14-24-18(2)28/h3-10,13H,11-12,14-16H2,1-2H3,(H,24,28)
• InChIKey: AVOBIPRDVSISKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[4-(2-methylphenyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[4-(2-methylphenyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[(2'-methylbiphenyl-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.25949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3607509
• LogD (pH = 7.4): 2.8129687
• Log P: 3.0021856
• 摩尔折射率: 123.5976 cm^3
• 极化性: 44.292126 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5