3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 644677
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C20H23N5O3/c1-20(2)18(27)24(19(28)21-20)13-17(26)23-8-9-25-16(12-23)11-15(22-25)10-14-6-4-3-5-7-14/h3-7,11H,8-10,12-13H2,1-2H3,(H,21,28)
• InChIKey: YOXNTUSCFQHGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.178649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75961465
• LogD (pH = 7.4): 0.75982285
• Log P: 0.7598979
• 摩尔折射率: 113.5881 cm^3
• 极化性: 39.11279 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.82
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4