ethyl 1-benzyl-5-(quinoxaline-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 410365
• Molecular Formular: C25H23N5O3
• Molecular Mass: 441.48182
• Monoisotopic Mass: 441.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nccn2)Cc1ccccc1
• InChI: InChI=1S/C25H23N5O3/c1-2-33-25(32)23-19-16-29(24(31)18-9-6-10-20-22(18)27-13-12-26-20)14-11-21(19)30(28-23)15-17-7-4-3-5-8-17/h3-10,12-13H,2,11,14-16H2,1H3
• InChIKey: IWWVEPWMMQNZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-(quinoxaline-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-(quinoxaline-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-benzyl-5-(5-quinoxalinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7511969
• LogD (pH = 7.4): 2.7512004
• Log P: 2.7512004
• Molar Refractivity: 134.1502 cm^3
• Polarizability: 47.715206 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.06
• LOG S: -5.77
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 4