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

• ChemBase ID: 677769
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C27H31N5O3/c33-25-23(26(34)28-15-19-6-2-1-3-7-19)17-31(21-10-11-21)18-24(25)27(35)29-16-20-8-4-9-22(14-20)32-13-5-12-30-32/h4-5,8-9,12-14,17-19,21H,1-3,6-7,10-11,15-16H2,(H,28,34)(H,29,35)
• InChIKey: VAHXNUSKRNPGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0548346
• LogD (pH = 7.4): 3.0548913
• Log P: 3.054892
• Molar Refractivity: 134.428 cm^3
• Polarizability: 51.507572 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: 2.35
• LOG S: -7.72
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 8