N-(1-methyl-1H-pyrazol-4-yl)-2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]acetamide

• ChemBase ID: 665929
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: C1(=O)N(CCN(C1C)CC(=O)Nc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)CC(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(2)8-20-6-5-19(12(3)15(20)22)10-14(21)17-13-7-16-18(4)9-13/h7,9,11-12H,5-6,8,10H2,1-4H3,(H,17,21)
• InChIKey: MJAPQEHPHWNTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-4-yl)-2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]acetamide
• IUPAC Traditional name: 2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25379005
• LogD (pH = 7.4): 0.28973296
• Log P: 0.29025003
• Molar Refractivity: 97.2227 cm^3
• Polarizability: 32.385513 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.51
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5