2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}-N-[3-(hydroxymethyl)phenyl]acetamide

• ChemBase ID: 376254
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1([nH]nc(c1)CN1C(CC(=O)Nc2cc(CO)ccc2)COCC1)C(C)(C)C
• Canonical SMILES: OCc1cccc(c1)NC(=O)CC1COCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H30N4O3/c1-21(2,3)19-10-17(23-24-19)12-25-7-8-28-14-18(25)11-20(27)22-16-6-4-5-15(9-16)13-26/h4-6,9-10,18,26H,7-8,11-14H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: GVDHBCWEBKOFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}-N-[3-(hydroxymethyl)phenyl]acetamide
• IUPAC Traditional name: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}-N-[3-(hydroxymethyl)phenyl]acetamide
• Synonyms: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-morpholinyl}-N-[3-(hydroxymethyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.637676
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7070388
• LogD (pH = 7.4): 1.98361
• Log P: 1.9885707
• Molar Refractivity: 110.9312 cm^3
• Polarizability: 42.05117 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.89
• LOG S: -2.78
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 7