N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 650631
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)Cc1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C26H29N5O2/c32-25(28-15-20-16-29-30(18-20)17-19-6-2-1-3-7-19)14-24-26(33)27-10-11-31(24)23-12-21-8-4-5-9-22(21)13-23/h1-9,16,18,23-24H,10-15,17H2,(H,27,33)(H,28,32)
• InChIKey: KAIXDRKBWAIPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60273224
• LogD (pH = 7.4): 2.056493
• Log P: 2.2466433
• Molar Refractivity: 138.5468 cm^3
• Polarizability: 48.826363 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -3.91
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7