N-[(5-{[4-(3-methylphenyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 736748
• 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(c2cc(ccc2)C)cc1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H26N4O/c1-17-4-3-5-21(12-17)20-8-6-19(7-9-20)15-26-10-11-27-23(16-26)13-22(25-27)14-24-18(2)28/h3-9,12-13H,10-11,14-16H2,1-2H3,(H,24,28)
• InChIKey: MGOUJEBRYWVVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[4-(3-methylphenyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[4-(3-methylphenyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[(3'-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: 15.258955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3608888
• LogD (pH = 7.4): 2.8130193
• Log P: 3.0021856
• 摩尔折射率: 123.5976 cm^3
• 极化性: 44.29234 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