2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-3-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 445944
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(n(ccn1)C)CN1C(CC(=O)NCCn2nccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1nccn1C)NCCn1cccn1
• InChI: InChI=1S/C16H24N6O2/c1-20-7-4-17-15(20)12-21-9-10-24-13-14(21)11-16(23)18-5-8-22-6-2-3-19-22/h2-4,6-7,14H,5,8-13H2,1H3,(H,18,23)
• InChIKey: IURYQIGNFLKHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-3-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{4-[(1-methylimidazol-2-yl)methyl]morpholin-3-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• Synonyms: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-3-morpholinyl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3761168
• LogD (pH = 7.4): -0.7281306
• Log P: -0.7044079
• Molar Refractivity: 101.0192 cm^3
• Polarizability: 34.60858 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.22
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7