N-[3-(2-ethoxyphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 729659
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H23N3O3/c1-2-27-20-12-6-3-8-15(20)9-7-13-22-21(26)18-14-17(23-24-18)16-10-4-5-11-19(16)25/h3-6,8,10-12,14,25H,2,7,9,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: VKEZJIJGGNXUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethoxyphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(2-ethoxyphenyl)propyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(2-ethoxyphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816649
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.657881
• LogD (pH = 7.4): 3.6419282
• Log P: 3.6580973
• Molar Refractivity: 105.5235 cm^3
• Polarizability: 41.013313 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.37
• LOG S: -3.31
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8