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

• ChemBase ID: 816839
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: n1c(N2Cc3c(C2)cnn3Cc2ccc(F)cc2)noc1C1CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1noc(n1)C1CC1
• InChI: InChI=1S/C17H16FN5O/c18-14-5-1-11(2-6-14)8-23-15-10-22(9-13(15)7-19-23)17-20-16(24-21-17)12-3-4-12/h1-2,5-7,12H,3-4,8-10H2
• InChIKey: KQHFFELEHHUJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclopropyl-3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1,2,4-oxadiazole
• Synonyms: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0316498
• LogD (pH = 7.4): 3.0316985
• Log P: 3.0316992
• Molar Refractivity: 99.6657 cm^3
• Polarizability: 31.722929 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.35
• LOG S: -3.18
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4