2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 724298
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2ccc(cc2)CO)C)cc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H21N3O2/c1-22(20(25)13-16-3-5-18(15-24)6-4-16)14-17-7-9-19(10-8-17)23-12-2-11-21-23/h2-12,24H,13-15H2,1H3
• InChIKey: XJANBNZQPWXSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2942884
• LogD (pH = 7.4): 2.2943447
• Log P: 2.2943454
• Molar Refractivity: 98.7714 cm^3
• Polarizability: 38.031208 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.92
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6