1-(4-methylphenyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyrrolidin-2-one

• ChemBase ID: 391578
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2n(C3CC(=O)N(C3)c3ccc(cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O/c1-14-2-4-15(5-3-14)25-13-17(11-19(25)27)24-8-7-22-20(24)18-10-16-12-21-6-9-26(16)23-18/h2-5,7-8,10,17,21H,6,9,11-13H2,1H3
• InChIKey: RSLWITYAWXGGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)pyrrolidin-2-one
• Synonyms: 1-(4-methylphenyl)-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.116907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73571664
• LogD (pH = 7.4): 1.0706507
• Log P: 1.638785
• Molar Refractivity: 123.6186 cm^3
• Polarizability: 39.65687 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -3.04
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3