2-(2-benzyl-3-oxopiperazin-1-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 444410
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCNC(=O)C1Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-15(3)19(14(2)23-25)22-18(26)13-24-11-10-21-20(27)17(24)12-16-8-6-5-7-9-16/h5-9,17H,4,10-13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: NDHFZJCWJTVNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzyl-3-oxopiperazin-1-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-(2-benzyl-3-oxopiperazin-1-yl)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-(2-benzyl-3-oxopiperazin-1-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.424526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1160908
• LogD (pH = 7.4): 1.1656278
• Log P: 1.1663367
• Molar Refractivity: 117.6906 cm^3
• Polarizability: 39.957367 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.92
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6