2-(5-{3-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-3-yl)phenol

• ChemBase ID: 458870
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c2nc(no2)CCN2CCN(CC2)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CN1CCN(CC1)CCc1noc(n1)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H22N6O2/c1-23-8-10-24(11-9-23)7-6-17-19-18(26-22-17)15-12-14(20-21-15)13-4-2-3-5-16(13)25/h2-5,12,25H,6-11H2,1H3,(H,20,21)
• InChIKey: LNZIMUWWGPGDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{3-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 2-(5-{3-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-3-yl)phenol
• Synonyms: 2-(5-{3-[2-(4-methyl-1-piperazinyl)ethyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.759852
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.40382785
• LogD (pH = 7.4): 1.363528
• Log P: 1.7418848
• Molar Refractivity: 110.8886 cm^3
• Polarizability: 39.225117 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.21
• LOG S: -1.68
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 5