ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 348828
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O2/c1-3-34-27(33)26-21-17-31(18-24-19(2)28-22-11-7-8-12-23(22)29-24)15-14-25(21)32(30-26)16-13-20-9-5-4-6-10-20/h4-12H,3,13-18H2,1-2H3
• InChIKey: JUNOHNYMEJOIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[(3-methyl-2-quinoxalinyl)methyl]-1-(2-phenylethyl)-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): 3.5990982
• LogD (pH = 7.4): 3.8907728
• Log P: 3.8961082
• Molar Refractivity: 142.6454 cm^3
• Polarizability: 51.707047 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.49
• LOG S: -6.1
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6