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

• ChemBase ID: 583994
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H31N5O2/c1-17-22(18(2)28-27-17)10-12-29(3)24(31)15-23-25(32)26-11-13-30(23)16-19-8-9-20-6-4-5-7-21(20)14-19/h4-9,14,23H,10-13,15-16H2,1-3H3,(H,26,32)(H,27,28)
• InChIKey: FSRCIPLTTQRCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9602165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.561229
• LogD (pH = 7.4): 1.7537941
• Log P: 1.8429228
• Molar Refractivity: 126.8265 cm^3
• Polarizability: 49.38963 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -2.93
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7