N-cyclopropyl-3-(5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide

• ChemBase ID: 837628
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H26N6O/c29-22(24-18-3-4-18)8-5-19-13-21-15-26(11-12-28(21)25-19)14-17-1-6-20(7-2-17)27-10-9-23-16-27/h1-2,6-7,9-10,13,16,18H,3-5,8,11-12,14-15H2,(H,24,29)
• InChIKey: XFVLDBSDASTDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(5-{[4-(imidazol-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• Synonyms: N-cyclopropyl-3-{5-[4-(1H-imidazol-1-yl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.447614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6939523
• LogD (pH = 7.4): 1.196186
• Log P: 1.4171473
• Molar Refractivity: 133.3885 cm^3
• Polarizability: 43.42017 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.52
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7