4-[3-(1H-pyrazol-4-yl)benzoyl]morpholine

• ChemBase ID: 671481
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: C(=O)(N1CCOCC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCOCC1
• InChI: InChI=1S/C14H15N3O2/c18-14(17-4-6-19-7-5-17)12-3-1-2-11(8-12)13-9-15-16-10-13/h1-3,8-10H,4-7H2,(H,15,16)
• InChIKey: XLIYQBDWGZFVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-pyrazol-4-yl)benzoyl]morpholine
• IUPAC Traditional name: 4-[3-(1H-pyrazol-4-yl)benzoyl]morpholine
• Synonyms: 4-[3-(1H-pyrazol-4-yl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0040643
• LogD (pH = 7.4): 1.0041461
• Log P: 1.0041472
• Molar Refractivity: 72.8279 cm^3
• Polarizability: 28.242558 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.05
• LOG S: -2.34
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2