1-(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 463632
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3n(ccc3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C17H16N4O3/c22-15-11-21(17(24)18-15)13-5-3-12(4-6-13)16(23)20-9-8-19-7-1-2-14(19)10-20/h1-7H,8-11H2,(H,18,22,24)
• InChIKey: XLTNRNUBZVAMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-[4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)phenyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5057989
• LogD (pH = 7.4): 0.49672
• Log P: 0.50591594
• 摩尔折射率: 86.7688 cm^3
• 极化性: 32.50109 Å^3
• 极化表面积: 74.65 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: 0.39
• LOG S: -1.9
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2