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

• ChemBase ID: 338596
• Molecular Formular: C24H21F2N3O3
• Molecular Mass: 437.4386464
• Monoisotopic Mass: 437.15509799
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1cc(c(cc1)F)F)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H21F2N3O3/c25-20-9-6-16(10-21(20)26)11-27-23(31)18-13-29(12-15-4-2-1-3-5-15)14-19(22(18)30)24(32)28-17-7-8-17/h1-6,9-10,13-14,17H,7-8,11-12H2,(H,27,31)(H,28,32)
• InChIKey: KDJYILYEPAAQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.864667
• LogD (pH = 7.4): 2.8646672
• Log P: 2.8646674
• Molar Refractivity: 115.3667 cm^3
• Polarizability: 43.086758 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: 1.43
• LOG S: -7.3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7