1,3-dimethyl-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 667145
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C1(=O)C(N(Cc2cc(n3nccc3)ccc2)CCN1C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H20N4O/c1-13-16(21)18(2)9-10-19(13)12-14-5-3-6-15(11-14)20-8-4-7-17-20/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: GASVMZOLJHVCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 1,3-dimethyl-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-2-one
• Synonyms: 1,3-dimethyl-4-[3-(1H-pyrazol-1-yl)benzyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31600422
• LogD (pH = 7.4): 1.4413394
• Log P: 1.5160933
• Molar Refractivity: 83.1875 cm^3
• Polarizability: 32.302666 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -3.54
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3