N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 494615
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1N(Cc2c3c(ccc2)cccc3)CCNC1=O
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C25H31N5O2/c1-4-30-18(3)22(17(2)28-30)15-27-24(31)14-23-25(32)26-12-13-29(23)16-20-10-7-9-19-8-5-6-11-21(19)20/h5-11,23H,4,12-16H2,1-3H3,(H,26,32)(H,27,31)
• InChIKey: XOKIBURGXYEAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23474628
• LogD (pH = 7.4): 1.645055
• Log P: 1.8110696
• Molar Refractivity: 137.1394 cm^3
• Polarizability: 49.306538 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -2.8
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6