N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 862180
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1c(N2CCC(CC2)CO)cccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccccc1N1CCC(CC1)CO
• InChI: InChI=1S/C20H28N4O2/c1-2-5-17-12-18(23-22-17)20(26)21-13-16-6-3-4-7-19(16)24-10-8-15(14-25)9-11-24/h3-4,6-7,12,15,25H,2,5,8-11,13-14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: RBCIOAVFEZTSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[4-(hydroxymethyl)piperidin-1-yl]benzyl}-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.793399
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0826602
• LogD (pH = 7.4): 2.1566355
• Log P: 2.1593993
• Molar Refractivity: 105.0009 cm^3
• Polarizability: 38.935364 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.35
• LOG S: -4.66
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7