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

• ChemBase ID: 536476
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C28H33N5O3/c1-18(24-15-25(31-30-24)19-9-5-3-6-10-19)32(2)28(36)23-17-33(21-13-14-21)16-22(26(23)34)27(35)29-20-11-7-4-8-12-20/h3,5-6,9-10,15-18,20-21H,4,7-8,11-14H2,1-2H3,(H,29,35)(H,30,31)
• InChIKey: DDFPFECUQUFYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3993394
• LogD (pH = 7.4): 3.399347
• Log P: 3.3993835
• Molar Refractivity: 138.905 cm^3
• Polarizability: 54.019077 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -8.08
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 7