N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 372937
• Molecular Formular: C19H18ClN3O3
• Molecular Mass: 371.81752
• Monoisotopic Mass: 371.10366913
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(Cc1ccc(Cl)cc1)CO
• Canonical SMILES: OCC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c20-14-5-1-12(2-6-14)9-15(11-24)21-19(26)18-10-17(22-23-18)13-3-7-16(25)8-4-13/h1-8,10,15,24-25H,9,11H2,(H,21,26)(H,22,23)
• InChIKey: JFOITEJVMSGRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-2-hydroxyethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.147062
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.987983
• LogD (pH = 7.4): 2.9804852
• Log P: 2.9881017
• Molar Refractivity: 100.478 cm^3
• Polarizability: 39.127724 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: 1.64
• LOG S: -2.73
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 6