4-{6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine-2-carbonyl}morpholine

• ChemBase ID: 423577
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(C(=O)N2CCOCC2)nc(c2cc(c3n[nH]cc3)ccc2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)c1cccc(c1)c1n[nH]cc1)N1CCOCC1
• InChI: InChI=1S/C18H17N5O2/c24-18(23-6-8-25-9-7-23)17-12-19-11-16(21-17)14-3-1-2-13(10-14)15-4-5-20-22-15/h1-5,10-12H,6-9H2,(H,20,22)
• InChIKey: NPNSJUAXMLSZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine-2-carbonyl}morpholine
• IUPAC Traditional name: 4-{6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine-2-carbonyl}morpholine
• Synonyms: 4-({6-[3-(1H-pyrazol-3-yl)phenyl]-2-pyrazinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3734118
• LogD (pH = 7.4): 1.3735765
• Log P: 1.3735787
• Molar Refractivity: 92.5343 cm^3
• Polarizability: 37.418243 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.51
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3