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

• ChemBase ID: 495956
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)Cc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O/c27-19-2-1-9-25(19)16-5-3-15(4-6-16)14-24-10-8-22-20(24)18-12-17-13-21-7-11-26(17)23-18/h3-6,8,10,12,21H,1-2,7,9,11,13-14H2
• InChIKey: MCTWCNBSWZODKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0980608
• LogD (pH = 7.4): 0.7088647
• Log P: 1.27701
• Molar Refractivity: 124.1858 cm^3
• Polarizability: 39.652195 Å^3
• Polar Surface Area: 67.98 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: -0.66
• LOG S: -2.59
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4