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

• ChemBase ID: 430737
• Molecular Formular: C28H27N5O3
• Molecular Mass: 481.54568
• Monoisotopic Mass: 481.21138975
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C28H27N5O3/c1-31(16-21-8-12-23(13-9-21)33-15-5-14-29-33)28(36)25-19-32(17-20-6-3-2-4-7-20)18-24(26(25)34)27(35)30-22-10-11-22/h2-9,12-15,18-19,22H,10-11,16-17H2,1H3,(H,30,35)
• InChIKey: QKHQLRXWIZORCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8887005
• LogD (pH = 7.4): 2.8887572
• Log P: 2.888758
• Molar Refractivity: 138.1923 cm^3
• Polarizability: 52.618507 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: 1.19
• LOG S: -7.02
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 8