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

• ChemBase ID: 453357
• Molecular Formular: C25H24FN3O3
• Molecular Mass: 433.4747632
• Monoisotopic Mass: 433.18016986
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)C
• InChI: InChI=1S/C25H24FN3O3/c1-16(18-7-9-19(26)10-8-18)27-24(31)21-14-29(13-17-5-3-2-4-6-17)15-22(23(21)30)25(32)28-20-11-12-20/h2-10,14-16,20H,11-13H2,1H3,(H,27,31)(H,28,32)
• InChIKey: VEDYYQAPKRZTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.13854
• LogD (pH = 7.4): 3.13854
• Log P: 3.1385405
• Molar Refractivity: 119.5691 cm^3
• Polarizability: 45.211033 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: 1.67
• LOG S: -7.2
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7