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

• ChemBase ID: 456504
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCc1cn(nc1)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cnn(c1)C)C1CCCCC1
• InChI: InChI=1S/C22H31N5O3/c1-3-4-10-23-21(29)18-14-27(17-8-6-5-7-9-17)15-19(20(18)28)22(30)24-11-16-12-25-26(2)13-16/h12-15,17H,3-11H2,1-2H3,(H,23,29)(H,24,30)
• InChIKey: DZXFRWKQBZXEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.746793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9401745
• LogD (pH = 7.4): 1.9402543
• Log P: 1.9402554
• Molar Refractivity: 126.9013 cm^3
• Polarizability: 43.75221 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: 1.03
• LOG S: -6.89
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 6