5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

• ChemBase ID: 378648
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(c2nc(C3(c4ccc(cc4)F)COCC3)no2)n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H17FN4O2/c19-12-6-4-11(5-7-12)18(8-9-24-10-18)17-20-16(25-23-17)15-13-2-1-3-14(13)21-22-15/h4-7H,1-3,8-10H2,(H,21,22)
• InChIKey: BXTYVPBMZPNKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• Synonyms: 3-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.671398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6543212
• LogD (pH = 7.4): 3.654301
• Log P: 3.6543236
• Molar Refractivity: 111.9307 cm^3
• Polarizability: 33.735813 Å^3
• Polar Surface Area: 76.83 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: 2.67
• LOG S: -3.96
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3