N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 322527
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H21N3O3/c1-13-6-8-14(9-7-13)16(10-11-24)21-20(26)18-12-17(22-23-18)15-4-2-3-5-19(15)25/h2-9,12,16,24-25H,10-11H2,1H3,(H,21,26)(H,22,23)
• InChIKey: GTETYWWWPNWGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.812974
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.668559
• LogD (pH = 7.4): 2.6524737
• Log P: 2.668777
• Molar Refractivity: 100.8248 cm^3
• Polarizability: 39.032856 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.4
• LOG S: -2.38
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 6