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

• ChemBase ID: 561534
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1cnn(c1)C
• InChI: InChI=1S/C22H25N5O2/c1-26-14-16(13-25-26)12-24-21(28)11-20-22(29)23-9-10-27(20)15-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,13-14,20H,9-12,15H2,1H3,(H,23,29)(H,24,28)
• InChIKey: OVDHKEGQTYCPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44787818
• LogD (pH = 7.4): 0.95847774
• Log P: 1.1233301
• Molar Refractivity: 122.6496 cm^3
• Polarizability: 43.93652 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -1.76
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6