2-(3-hydroxyphenyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase ID: 655249
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)Cc1cc(O)ccc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C21H23N3O3/c1-14(23-21(26)12-16-5-4-6-18(25)11-16)20-13-22-24(15(20)2)17-7-9-19(27-3)10-8-17/h4-11,13-14,25H,12H2,1-3H3,(H,23,26)
• InChIKey: IPCGZGGEOPFDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• Synonyms: 2-(3-hydroxyphenyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.992775
• LogD (pH = 7.4): 2.9889808
• Log P: 2.992919
• Molar Refractivity: 105.0714 cm^3
• Polarizability: 40.44857 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.2
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6