N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase ID: 684746
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C25H31N5O2/c1-3-7-20-14-21(28-27-20)17-29(2)24(31)15-23-25(32)26-12-13-30(23)16-19-10-6-9-18-8-4-5-11-22(18)19/h4-6,8-11,14,23H,3,7,12-13,15-17H2,1-2H3,(H,26,32)(H,27,28)
• InChIKey: KSPPJYLHCRXRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87616736
• LogD (pH = 7.4): 2.2985582
• Log P: 2.4714544
• Molar Refractivity: 126.0828 cm^3
• Polarizability: 49.47037 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -3.58
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6