5-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline

• ChemBase ID: 498798
• Molecular Formular: C27H28N6O2
• Molecular Mass: 468.55022
• Monoisotopic Mass: 468.22737417
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c2nccnc2ccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H28N6O2/c34-27(32-13-15-35-16-14-32)26-22-19-31(18-21-7-4-8-23-25(21)29-11-10-28-23)12-9-24(22)33(30-26)17-20-5-2-1-3-6-20/h1-8,10-11H,9,12-19H2
• InChIKey: QIURJLCDARDNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline
• Synonyms: 5-{[1-benzyl-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6320295
• LogD (pH = 7.4): 2.1093514
• Log P: 2.3138118
• Molar Refractivity: 144.9935 cm^3
• Polarizability: 52.063206 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.97
• LOG S: -3.31
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5