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

• ChemBase ID: 720351
• Molecular Formular: C25H24ClN3O3
• Molecular Mass: 449.92936
• Monoisotopic Mass: 449.15061932
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC1CC1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C25H24ClN3O3/c26-19-8-4-7-17(13-19)11-12-27-24(31)21-15-29(14-18-5-2-1-3-6-18)16-22(23(21)30)25(32)28-20-9-10-20/h1-8,13,15-16,20H,9-12,14H2,(H,27,31)(H,28,32)
• InChIKey: OPFAXWZDZYKFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.509269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.471969
• LogD (pH = 7.4): 3.4719694
• Log P: 3.4719694
• Molar Refractivity: 124.4937 cm^3
• Polarizability: 47.415215 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: 2.06
• LOG S: -7.83
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8