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

• ChemBase ID: 750453
• Molecular Formular: C27H28N6O
• Molecular Mass: 452.55082
• Monoisotopic Mass: 452.23245955
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c2nccnc2ccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C27H28N6O/c34-27(32-14-4-5-15-32)26-22-19-31(18-21-9-6-10-23-25(21)29-13-12-28-23)16-11-24(22)33(30-26)17-20-7-2-1-3-8-20/h1-3,6-10,12-13H,4-5,11,14-19H2
• InChIKey: JENRFBPAZSYWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2562736
• LogD (pH = 7.4): 2.7336283
• Log P: 2.9381099
• Molar Refractivity: 143.46 cm^3
• Polarizability: 51.38335 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.44
• LOG S: -4.59
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5