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

• ChemBase ID: 756926
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CC1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cn(nc1C)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H29N5O2/c1-17-21(16-28(3)26-17)15-27(2)23(30)13-22-24(31)25-10-11-29(22)14-18-8-9-19-6-4-5-7-20(19)12-18/h4-9,12,16,22H,10-11,13-15H2,1-3H3,(H,25,31)
• InChIKey: WYNDEQBFLRVQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23485848
• LogD (pH = 7.4): 1.3960274
• Log P: 1.4783764
• Molar Refractivity: 132.1378 cm^3
• Polarizability: 47.54189 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -1.83
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6