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

• ChemBase ID: 319634
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(ncc(c1)CNC(=O)CC1N(CC(C)C)CCNC1=O)c1c(C)cccc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)13-25-9-8-22-21(28)19(25)10-20(27)23-11-17-12-24-26(14-17)18-7-5-4-6-16(18)3/h4-7,12,14-15,19H,8-11,13H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: IDUXUDVYTLWHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05675567
• LogD (pH = 7.4): 1.5307666
• Log P: 1.8250632
• Molar Refractivity: 109.8305 cm^3
• Polarizability: 42.636375 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: 3.17
• LOG S: -2.92
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6