4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase ID: 739212
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1([nH]nc(c1)CN1CC(c2cnccc2)OCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCOC(C1)c1cccnc1)(C)C
• InChI: InChI=1S/C17H24N4O/c1-17(2,3)16-9-14(19-20-16)11-21-7-8-22-15(12-21)13-5-4-6-18-10-13/h4-6,9-10,15H,7-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: MLXNGYJQODBKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC Traditional name: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)morpholine
• Synonyms: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-pyridin-3-ylmorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8541269
• LogD (pH = 7.4): 2.1090002
• Log P: 2.113423
• Molar Refractivity: 87.5097 cm^3
• Polarizability: 33.80669 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -0.34
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4