1-benzyl-4-oxo-N3-(propan-2-yl)-N5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 851387
• Molecular Formular: C27H27N5O3
• Molecular Mass: 469.53498
• Monoisotopic Mass: 469.21138975
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1ccc(n2nccc2)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C27H27N5O3/c1-19(2)30-27(35)24-18-31(16-21-7-4-3-5-8-21)17-23(25(24)33)26(34)28-15-20-9-11-22(12-10-20)32-14-6-13-29-32/h3-14,17-19H,15-16H2,1-2H3,(H,28,34)(H,30,35)
• InChIKey: TVOAZTHIAPNOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-oxo-N3-(propan-2-yl)-N5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-isopropyl-4-oxo-N5-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-isopropyl-4-oxo-N'-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.972843
• LogD (pH = 7.4): 2.9728997
• Log P: 2.9729004
• Molar Refractivity: 135.2518 cm^3
• Polarizability: 51.505737 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -7.77
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 7