1-benzyl-N3-cyclopropyl-N5-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 491808
• Molecular Formular: C28H27N5O4
• Molecular Mass: 497.54508
• Monoisotopic Mass: 497.20630437
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1cn(nc1)c1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C28H27N5O4/c1-37-23-9-5-8-22(12-23)33-16-20(14-30-33)13-29-27(35)24-17-32(15-19-6-3-2-4-7-19)18-25(26(24)34)28(36)31-21-10-11-21/h2-9,12,14,16-18,21H,10-11,13,15H2,1H3,(H,29,35)(H,31,36)
• InChIKey: QDLDIWTWMAPMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-cyclopropyl-N5-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-cyclopropyl-N5-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-N'-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556162
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.507379
• LogD (pH = 7.4): 2.5074103
• Log P: 2.5074108
• Molar Refractivity: 139.7588 cm^3
• Polarizability: 53.299377 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -7.67
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 8