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

• ChemBase ID: 654404
• Molecular Formular: C24H22ClN3O3
• Molecular Mass: 435.90278
• Monoisotopic Mass: 435.13496926
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C24H22ClN3O3/c25-21-9-5-4-8-17(21)13-27-24(31)20-15-28(18-10-11-18)14-19(22(20)29)23(30)26-12-16-6-2-1-3-7-16/h1-9,14-15,18H,10-13H2,(H,26,30)(H,27,31)
• InChIKey: UXBVQLPAWQVUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.043591
• 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: 45.57904 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: 2.33
• LOG S: -7.33
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7