2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 379272
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(n2nccc2)cc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)15-25-12-10-22-20(28)18(25)13-19(27)23-14-16-5-7-17(8-6-16)26-11-4-9-24-26/h4-9,11,18H,10,12-15H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: TUGDBISYMDKNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13405849
• LogD (pH = 7.4): 1.4240032
• Log P: 1.6896427
• Molar Refractivity: 109.1874 cm^3
• Polarizability: 42.713703 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: 3.07
• LOG S: -2.25
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7