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

• ChemBase ID: 834589
• Molecular Formular: C26H25N5O3
• Molecular Mass: 455.5084
• Monoisotopic Mass: 455.19573969
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H25N5O3/c1-2-27-25(33)22-17-30(16-20-7-4-3-5-8-20)18-23(24(22)32)26(34)28-15-19-9-11-21(12-10-19)31-14-6-13-29-31/h3-14,17-18H,2,15-16H2,1H3,(H,27,33)(H,28,34)
• InChIKey: INMSPWSENRYULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.556268
• LogD (pH = 7.4): 2.5563247
• Log P: 2.5563254
• Molar Refractivity: 130.833 cm^3
• Polarizability: 49.66377 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: 1.44
• LOG S: -7.5
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 7