2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 756521
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-18-15(23)9-14-17(24)19-7-8-22(14)11-13-10-20-21-16(13)12-5-3-2-4-6-12/h10,12,14H,2-9,11H2,1H3,(H,18,23)(H,19,24)(H,20,21)
• InChIKey: DFKXKZJLCYIAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: 2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9341955
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.08034081
• LogD (pH = 7.4): 0.51402634
• Log P: 0.5305766
• Molar Refractivity: 92.1645 cm^3
• Polarizability: 35.34276 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.07
• LOG S: -2.88
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5