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

• ChemBase ID: 680569
• Molecular Formular: C27H27N5O3
• Molecular Mass: 469.53498
• Monoisotopic Mass: 469.21138975
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C27H27N5O3/c1-3-28-26(34)23-18-31(17-20-8-5-4-6-9-20)19-24(25(23)33)27(35)30(2)16-21-10-12-22(13-11-21)32-15-7-14-29-32/h4-15,18-19H,3,16-17H2,1-2H3,(H,28,34)
• InChIKey: XSSNSHNCWDRVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.779944
• LogD (pH = 7.4): 2.7800007
• Log P: 2.7800014
• Molar Refractivity: 135.7297 cm^3
• Polarizability: 51.505703 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -6.74
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 7