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

• ChemBase ID: 522951
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2n(c3cc(N4C(=O)CCC4)c(cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C1CCCN1c1cc(ccc1C)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O/c1-14-4-5-15(12-18(14)25-8-2-3-19(25)27)24-9-7-22-20(24)17-11-16-13-21-6-10-26(16)23-17/h4-5,7,9,11-12,21H,2-3,6,8,10,13H2,1H3
• InChIKey: FKYZONKHCLGFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-{2-methyl-5-[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): -0.60849714
• LogD (pH = 7.4): 1.1569949
• Log P: 1.7239168
• Molar Refractivity: 134.7113 cm^3
• Polarizability: 40.335835 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: 0.95
• LOG S: -2.65
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3