2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase ID: 642217
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1c(cc([nH]1)CNC(=O)CC1N(Cc2ccccc2)CCNC1=O)C(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccccc1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)18-11-16(24-25-18)13-23-19(27)12-17-20(28)22-9-10-26(17)14-15-7-5-4-6-8-15/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: PMDOETSUGVDSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769088
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6760759
• LogD (pH = 7.4): 1.7889004
• Log P: 1.861085
• Molar Refractivity: 109.1548 cm^3
• Polarizability: 41.959476 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.89
• LOG S: -2.76
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7