N-ethyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 594001
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CCn1cccn1
• InChI: InChI=1S/C24H29N5O2/c1-2-27(14-15-29-12-5-10-26-29)23(30)17-22-24(31)25-11-13-28(22)18-19-8-9-20-6-3-4-7-21(20)16-19/h3-10,12,16,22H,2,11,13-15,17-18H2,1H3,(H,25,31)
• InChIKey: NOUZOFKXVYXPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56150913
• LogD (pH = 7.4): 1.7029485
• Log P: 1.7810619
• Molar Refractivity: 131.7713 cm^3
• Polarizability: 47.708588 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -2.57
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7