3-(4-fluorophenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 436964
• Molecular Formular: C18H16FN7O
• Molecular Mass: 365.3643432
• Monoisotopic Mass: 365.14003639
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(no2)c2ccc(cc2)F)ccn1
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H16FN7O/c19-13-3-1-12(2-4-13)17-22-16(27-24-17)11-25-7-6-21-18(25)15-9-14-10-20-5-8-26(14)23-15/h1-4,6-7,9,20H,5,8,10-11H2
• InChIKey: YCJJNJGEUHZHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• Synonyms: 2-(1-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10923351
• LogD (pH = 7.4): 1.7069044
• Log P: 2.2751436
• Molar Refractivity: 128.8822 cm^3
• Polarizability: 36.89103 Å^3
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -1.56
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 4