3-(3-hydroxyquinoxalin-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase ID: 864786
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCN(CCn2ncnc2)CC1)O
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H23N7O2/c27-18(6-5-17-19(28)23-16-4-2-1-3-15(16)22-17)25-10-7-24(8-11-25)9-12-26-14-20-13-21-26/h1-4,13-14H,5-12H2,(H,23,28)
• InChIKey: GHTRYGUXUPVKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• Synonyms: 3-(3-oxo-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}propyl)-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039344
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.49846727
• LogD (pH = 7.4): 0.52067715
• Log P: 0.5767939
• Molar Refractivity: 115.0618 cm^3
• Polarizability: 40.686764 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.75
• LOG S: -2.62
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6