1-benzyl-N3-cyclopropyl-N5-[2-(4-fluorophenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 464167
• Molecular Formular: C25H24FN3O3
• Molecular Mass: 433.4747632
• Monoisotopic Mass: 433.18016986
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCc1ccc(F)cc1)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C25H24FN3O3/c26-19-8-6-17(7-9-19)12-13-27-24(31)21-15-29(14-18-4-2-1-3-5-18)16-22(23(21)30)25(32)28-20-10-11-20/h1-9,15-16,20H,10-14H2,(H,27,31)(H,28,32)
• InChIKey: ACNMAZRSBQMWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-cyclopropyl-N5-[2-(4-fluorophenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-cyclopropyl-N5-[2-(4-fluorophenyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-N'-[2-(4-fluorophenyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.523512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0106263
• LogD (pH = 7.4): 3.0106266
• Log P: 3.0106266
• Molar Refractivity: 119.9053 cm^3
• Polarizability: 45.213455 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -7.44
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8