ethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 352746
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc(c(nc2cc1)C)C)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)nc(c(n2)C)C)C(=O)OCC
• InChI: InChI=1S/C23H25N5O3/c1-5-10-28-20-9-11-27(13-17(20)21(26-28)23(30)31-6-2)22(29)16-7-8-18-19(12-16)25-15(4)14(3)24-18/h5,7-8,12H,1,6,9-11,13H2,2-4H3
• InChIKey: HTSPLKWFKOWFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-allyl-5-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-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): 2.0206418
• LogD (pH = 7.4): 2.0207167
• Log P: 2.0207176
• Molar Refractivity: 127.8833 cm^3
• Polarizability: 45.167778 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: 3.02
• LOG S: -5.53
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 4