N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 556017
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c(OC)cccc2)CCNC1=O)C)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C20H27N5O3/c1-14-10-16(23-24(14)2)12-22-19(26)11-17-20(27)21-8-9-25(17)13-15-6-4-5-7-18(15)28-3/h4-7,10,17H,8-9,11-13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: GVLTUCGEPRUORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3551831
• LogD (pH = 7.4): 0.24058759
• Log P: 0.25721532
• Molar Refractivity: 117.2901 cm^3
• Polarizability: 40.73328 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.12
• LOG S: -1.74
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6