3-benzyl-4-[3-(1H-pyrazol-4-yl)benzoyl]piperazin-2-one

• ChemBase ID: 674324
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C21H20N4O2/c26-20-19(11-15-5-2-1-3-6-15)25(10-9-22-20)21(27)17-8-4-7-16(12-17)18-13-23-24-14-18/h1-8,12-14,19H,9-11H2,(H,22,26)(H,23,24)
• InChIKey: MCDNQOJBZZQDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-[3-(1H-pyrazol-4-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[3-(1H-pyrazol-4-yl)benzoyl]piperazin-2-one
• Synonyms: 3-benzyl-4-[3-(1H-pyrazol-4-yl)benzoyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1708472
• LogD (pH = 7.4): 2.170929
• Log P: 2.17093
• Molar Refractivity: 103.7008 cm^3
• Polarizability: 40.20057 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.56
• LOG S: -2.31
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4