methyl 6-[3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-yl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase ID: 221933
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: c1(n2c(=O)c3c(nc(c(c3)C(=O)OC)C)cc2)c(c(n[nH]1)COC)c1ccccc1
• Canonical SMILES: COCc1n[nH]c(c1c1ccccc1)n1ccc2c(c1=O)cc(c(n2)C)C(=O)OC
• InChI: InChI=1S/C22H20N4O4/c1-13-15(22(28)30-3)11-16-17(23-13)9-10-26(21(16)27)20-19(14-7-5-4-6-8-14)18(12-29-2)24-25-20/h4-11H,12H2,1-3H3,(H,24,25)
• InChIKey: NDSXVRNUYNGZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-yl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[5-(methoxymethyl)-4-phenyl-2H-pyrazol-3-yl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

Database IDs

• PubChem SID: 164277843
• PubChem CID: 30464954

CALCULATED PROPERTIES

• Acid pKa: 13.650854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3542016
• LogD (pH = 7.4): 2.354643
• Log P: 2.354649
• Molar Refractivity: 111.2447 cm^3
• Polarizability: 43.147873 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds