N3-benzyl-1-cyclopropyl-N5-[(4-fluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 561248
• Molecular Formular: C24H22FN3O3
• Molecular Mass: 419.4481832
• Monoisotopic Mass: 419.1645198
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C24H22FN3O3/c25-18-8-6-17(7-9-18)13-27-24(31)21-15-28(19-10-11-19)14-20(22(21)29)23(30)26-12-16-4-2-1-3-5-16/h1-9,14-15,19H,10-13H2,(H,26,30)(H,27,31)
• InChIKey: QYMSZWJJMWTSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-1-cyclopropyl-N5-[(4-fluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-cyclopropyl-N5-[(4-fluorophenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-1-cyclopropyl-N'-(4-fluorobenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.721965
• LogD (pH = 7.4): 2.7219653
• Log P: 2.7219653
• Molar Refractivity: 115.1503 cm^3
• Polarizability: 43.374763 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -7.19
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7