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

• ChemBase ID: 336140
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H29N5O2/c1-16(2)8-12-25-13-10-22-21(28)19(25)14-20(27)23-15-17-4-6-18(7-5-17)26-11-3-9-24-26/h3-7,9,11,16,19H,8,10,12-15H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: ILTJJFCSEHGLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31144434
• LogD (pH = 7.4): 1.3252032
• Log P: 1.6782568
• Molar Refractivity: 109.4673 cm^3
• Polarizability: 42.713703 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -2.9
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7