[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 866289
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c(cc([nH]1)CN(Cc1cc(no1)c1ccccc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-19(2,3)18-10-15(20-21-18)12-23(4)13-16-11-17(22-24-16)14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3,(H,20,21)
• InChIKey: WSWJZGBKTQNATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-phenylisoxazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8690948
• LogD (pH = 7.4): 4.0295506
• Log P: 4.1118298
• Molar Refractivity: 97.1558 cm^3
• Polarizability: 38.02162 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.21
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6