N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 397846
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)Cc1ccccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-19-7-5-6-10-22(19)18-29-12-11-26-25(32)23(29)13-24(31)27-14-21-15-28-30(17-21)16-20-8-3-2-4-9-20/h2-10,15,17,23H,11-14,16,18H2,1H3,(H,26,32)(H,27,31)
• InChIKey: UOUMUEIOQHMNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0405511
• LogD (pH = 7.4): 2.2717264
• Log P: 2.371748
• Molar Refractivity: 135.8532 cm^3
• Polarizability: 47.79048 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.15
• LOG S: -2.94
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8