N3-cyclohexyl-N5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 390847
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(nn(c1)C)C)C(=O)NC1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cn(nc2C)C)c(=O)c(c1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C23H33N5O3/c1-15(2)11-28-13-19(22(30)24-10-17-12-27(4)26-16(17)3)21(29)20(14-28)23(31)25-18-8-6-5-7-9-18/h12-15,18H,5-11H2,1-4H3,(H,24,30)(H,25,31)
• InChIKey: YBSCBGWXDCJWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-N5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-N5-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9913212
• LogD (pH = 7.4): 1.9920207
• Log P: 1.9920297
• Molar Refractivity: 131.3634 cm^3
• Polarizability: 45.510296 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -6.69
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 6