4-[2-({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 567275
• Molecular Formular: C22H22N4O2S
• Molecular Mass: 406.50068
• Monoisotopic Mass: 406.14634696
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1c(c2c3c(ccc2)cccc3)n[nH]c1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C22H22N4O2S/c23-29(27,28)19-10-8-16(9-11-19)12-13-24-14-18-15-25-26-22(18)21-7-3-5-17-4-1-2-6-20(17)21/h1-11,15,24H,12-14H2,(H,25,26)(H2,23,27,28)
• InChIKey: NIXHDDFABBHNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-[2-({[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.481854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.29020217
• LogD (pH = 7.4): 1.299955
• Log P: 3.2002614
• Molar Refractivity: 115.7333 cm^3
• Polarizability: 47.47756 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.84
• LOG S: -3.5
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 7