N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide

• ChemBase ID: 555658
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)c2cc(cnc2)C)CCC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCCC(C1)CNC(=O)c1cncc(c1)C
• InChI: InChI=1S/C19H25N5O/c1-3-24-14-17(10-22-24)13-23-6-4-5-16(12-23)9-21-19(25)18-7-15(2)8-20-11-18/h3,7-8,10-11,14,16H,1,4-6,9,12-13H2,2H3,(H,21,25)
• InChIKey: IJFOSMUGBBINSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• Synonyms: 5-methyl-N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0300987
• LogD (pH = 7.4): 0.75458306
• Log P: 1.5292823
• Molar Refractivity: 110.2959 cm^3
• Polarizability: 37.630756 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.93
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6