2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase ID: 741680
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nn(c(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-9-17(24-25(14)2)13-23-20(27)12-19-21(28)22-7-8-26(19)18-10-15-5-3-4-6-16(15)11-18/h3-6,9,18-19H,7-8,10-13H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: PMNGAVVYFVZZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8233591
• LogD (pH = 7.4): 0.6193536
• Log P: 0.80320334
• Molar Refractivity: 118.5617 cm^3
• Polarizability: 41.00439 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -2.9
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5