2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-N-(4-methylphenyl)-2-oxoacetamide

• ChemBase编号: 490452
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: N1(C(=O)C(=O)Nc2ccc(cc2)C)Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H16N4O2/c1-11-2-4-12(5-3-11)17-14(20)15(21)18-6-7-19-10-16-8-13(19)9-18/h2-5,8,10H,6-7,9H2,1H3,(H,17,20)
• InChIKey: YFNULEDBLNSBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-N-(4-methylphenyl)-2-oxoacetamide
• IUPAC传统名: 2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-N-(4-methylphenyl)-2-oxoacetamide
• 别名: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-N-(4-methylphenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.459297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42943823
• LogD (pH = 7.4): 0.87069446
• Log P: 0.9025366
• 摩尔折射率: 79.7453 cm^3
• 极化性: 29.40012 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.19
• LOG S: -2.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2