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

• ChemBase ID: 410211
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(c2n(C(c3nc(no3)CC(C)C)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC(Cc1noc(n1)C(n1ccnc1c1nn2c(c1)CNCC2)C)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)8-15-20-17(25-22-15)12(3)23-6-5-19-16(23)14-9-13-10-18-4-7-24(13)21-14/h5-6,9,11-12,18H,4,7-8,10H2,1-3H3
• InChIKey: RSONZMQTLJQAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-5-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2-methylpropyl)-5-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• Synonyms: 2-{1-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-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): -0.19351032
• LogD (pH = 7.4): 1.6183326
• Log P: 2.186469
• Molar Refractivity: 116.1495 cm^3
• Polarizability: 36.071774 Å^3
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.16
• LOG S: -1.85
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 5