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

• ChemBase ID: 489231
• Molecular Formular: C24H22ClN3O3
• Molecular Mass: 435.90278
• Monoisotopic Mass: 435.13496926
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1)C(=O)NC1CC1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C24H22ClN3O3/c25-18-8-4-7-17(11-18)12-26-23(30)20-14-28(13-16-5-2-1-3-6-16)15-21(22(20)29)24(31)27-19-9-10-19/h1-8,11,14-15,19H,9-10,12-13H2,(H,26,30)(H,27,31)
• InChIKey: GZQZQOWHOXAYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.183308
• LogD (pH = 7.4): 3.1833081
• Log P: 3.1833081
• Molar Refractivity: 119.7387 cm^3
• Polarizability: 45.575024 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: 1.93
• LOG S: -7.37
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7