N-{1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 550790
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H18N4O3/c1-10(21)17-12-6-7-20(9-12)16(23)15-8-14(18-19-15)11-2-4-13(22)5-3-11/h2-5,8,12,22H,6-7,9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: USOWUJIUWNDNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• Synonyms: N-(1-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134729
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.19487754
• LogD (pH = 7.4): 0.18716586
• Log P: 0.19499838
• Molar Refractivity: 85.2 cm^3
• Polarizability: 33.06398 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.7
• LOG S: -0.77
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3