N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 335994
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5O3/c1-17(2,3)15-8-12(19-20-15)10-18-16(23)14-9-13(25-21-14)11-22-4-6-24-7-5-22/h8-9H,4-7,10-11H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: HJYRBUHTOGXQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.200357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1489904
• LogD (pH = 7.4): 1.317779
• Log P: 1.3204201
• Molar Refractivity: 95.0692 cm^3
• Polarizability: 35.43406 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.45
• LOG S: -2.65
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 6