4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 503534
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCCS(=O)(=O)N)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H26N4O3S/c1-14-6-8-15(9-7-14)17-12-21-22-19(17)16-4-2-10-23(13-16)18(24)5-3-11-27(20,25)26/h6-9,12,16H,2-5,10-11,13H2,1H3,(H,21,22)(H2,20,25,26)
• InChIKey: JMBBRJHBLXPWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88056386
• LogD (pH = 7.4): 0.8806104
• Log P: 0.88063055
• Molar Refractivity: 105.8514 cm^3
• Polarizability: 42.209793 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.61
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 6