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

• ChemBase ID: 408798
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2n(c3ccc(N4C(=O)CCC4C)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O/c1-14-2-7-19(27)26(14)16-5-3-15(4-6-16)24-10-9-22-20(24)18-12-17-13-21-8-11-25(17)23-18/h3-6,9-10,12,14,21H,2,7-8,11,13H2,1H3
• InChIKey: FQWQJZXZGHYODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70538604
• LogD (pH = 7.4): 1.0601478
• Log P: 1.6270704
• Molar Refractivity: 134.0889 cm^3
• Polarizability: 40.4132 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: 0.98
• LOG S: -2.68
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3