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

• ChemBase ID: 452486
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(c2n(c3cc(c(N4CCOCC4)cc3)C#N)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N#Cc1cc(ccc1N1CCOCC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7O/c21-13-15-11-16(1-2-19(15)25-7-9-28-10-8-25)26-5-4-23-20(26)18-12-17-14-22-3-6-27(17)24-18/h1-2,4-5,11-12,22H,3,6-10,14H2
• InChIKey: SPGYAPPBAZNRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)benzonitrile
• Synonyms: 2-(4-morpholinyl)-5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.70506775
• LogD (pH = 7.4): 1.0604335
• Log P: 1.6273556
• Molar Refractivity: 138.0206 cm^3
• Polarizability: 41.033157 Å^3
• Polar Surface Area: 83.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -2.58
• Polar Surface Area: 83.93 Å^2
• Rotatable Bonds: 3