N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 499492
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3ccc(cc3)C)CCNC1=O)CCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H27N5O2/c1-14-5-7-15(8-6-14)13-26-10-9-22-21(28)19(26)11-20(27)23-12-18-16-3-2-4-17(16)24-25-18/h5-8,19H,2-4,9-13H2,1H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: ZQNYZIGCSQGTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747058
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.31378362
• LogD (pH = 7.4): 1.322456
• Log P: 1.3768498
• Molar Refractivity: 108.4151 cm^3
• Polarizability: 41.081688 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.97
• LOG S: -2.36
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6