N-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase ID: 752760
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-16(27)24-21-11-12-26(15-21)14-20-13-23-25-22(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-15H2,1H3,(H,23,25)(H,24,27)
• InChIKey: QFYBYOHFBGBMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• Synonyms: N-(1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31008908
• LogD (pH = 7.4): 2.082086
• Log P: 2.8691924
• Molar Refractivity: 108.1487 cm^3
• Polarizability: 44.029545 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.79
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5