1-(2-ethyl-6-methylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}pyrrolidin-2-one

• ChemBase编号: 525310
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C(=O)N2Cc3n(cnc3)CC2)C1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C20H24N4O2/c1-3-15-6-4-5-14(2)19(15)24-11-16(9-18(24)25)20(26)22-7-8-23-13-21-10-17(23)12-22/h4-6,10,13,16H,3,7-9,11-12H2,1-2H3
• InChIKey: ILQHAORTMLWFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}pyrrolidin-2-one
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-1-(2-ethyl-6-methylphenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.2603
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89752936
• LogD (pH = 7.4): 1.3388388
• Log P: 1.3706535
• 摩尔折射率: 99.6897 cm^3
• 极化性: 37.789474 Å^3
• 极化表面积: 58.44 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: 1.35
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3