3-(2-hydroxyphenyl)-N-(4-phenylbutyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 723726
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCCc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCCCc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c24-19-12-5-4-11-16(19)17-14-18(23-22-17)20(25)21-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,14,24H,6-7,10,13H2,(H,21,25)(H,22,23)
• InChIKey: KRGORNYZXAIFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-(4-phenylbutyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-(4-phenylbutyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-(4-phenylbutyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816653
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.903313
• LogD (pH = 7.4): 3.8873603
• Log P: 3.9035294
• Molar Refractivity: 98.9127 cm^3
• Polarizability: 38.43337 Å^3
• Polar Surface Area: 78.01 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: 2.38
• LOG S: -3.1
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7