N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-oxopiperazin-1-yl)acetamide

• ChemBase ID: 611843
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)CN1CC(=O)NCC1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CN1CCNC(=O)C1)C
• InChI: InChI=1S/C19H25N5O3/c1-13(22-19(26)12-23-9-8-20-18(25)11-23)17-10-21-24(14(17)2)15-4-6-16(27-3)7-5-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,25)(H,22,26)
• InChIKey: LWMQXNLXYRBCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-oxopiperazin-1-yl)acetamide
• IUPAC Traditional name: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-2-(3-oxopiperazin-1-yl)acetamide
• Synonyms: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-oxopiperazin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.455936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.01559952
• LogD (pH = 7.4): 0.07600703
• Log P: 0.076834746
• Molar Refractivity: 102.6321 cm^3
• Polarizability: 39.635162 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.39
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6