1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 590751
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H28N6O2/c1-18(19-6-3-2-4-7-19)29-26(34)25-21-17-31(13-10-23(21)32(30-25)14-15-33)16-20-8-5-9-22-24(20)28-12-11-27-22/h2-9,11-12,18,33H,10,13-17H2,1H3,(H,29,34)
• InChIKey: VBWHIZXWHFKMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(5-quinoxalinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.33528918
• LogD (pH = 7.4): 1.823535
• Log P: 2.0351093
• Molar Refractivity: 141.7334 cm^3
• Polarizability: 50.87637 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.92
• LOG S: -5.04
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7