1-(4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 366258
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(n2ncnc2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncn1)N1CCCC1
• InChI: InChI=1S/C20H23N7O/c28-20(25-7-1-2-8-25)19-11-18-13-24(9-10-26(18)23-19)12-16-3-5-17(6-4-16)27-15-21-14-22-27/h3-6,11,14-15H,1-2,7-10,12-13H2
• InChIKey: KXLYZICGFJENDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenyl)-1,2,4-triazole
• Synonyms: 2-(pyrrolidin-1-ylcarbonyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.78253496
• LogD (pH = 7.4): 1.2918527
• Log P: 1.304391
• Molar Refractivity: 119.6018 cm^3
• Polarizability: 40.48357 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.96
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4