7-[2-(4-methylbenzoyl)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 679021
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: N1(C(=O)c2c(C(=O)c3ccc(cc3)C)cccc2)Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C21H19N3O2/c1-15-6-8-16(9-7-15)20(25)18-4-2-3-5-19(18)21(26)23-10-11-24-14-22-12-17(24)13-23/h2-9,12,14H,10-11,13H2,1H3
• InChIKey: AZHQUUZESFUKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-methylbenzoyl)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[2-(4-methylbenzoyl)benzoyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: [2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)phenyl](4-methylphenyl)methanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3490655
• LogD (pH = 7.4): 2.7903605
• Log P: 2.822168
• 摩尔折射率: 100.9191 cm^3
• 极化性: 37.772755 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3