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

• ChemBase ID: 644677
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.178649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75961465
• LogD (pH = 7.4): 0.75982285
• Log P: 0.7598979
• Molar Refractivity: 113.5881 cm^3
• Polarizability: 39.11279 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.82
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4