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

• ChemBase ID: 669231
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(c2n(c3ccc(c4nc(no4)CC)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N7O/c1-2-17-22-19(27-24-17)13-3-5-14(6-4-13)25-9-8-21-18(25)16-11-15-12-20-7-10-26(15)23-16/h3-6,8-9,11,20H,2,7,10,12H2,1H3
• InChIKey: KBVHKEVUQCRVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-ethyl-5-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,4-oxadiazole
• Synonyms: 2-{1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-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): 0.3987055
• LogD (pH = 7.4): 2.1773882
• Log P: 2.7444954
• Molar Refractivity: 143.7649 cm^3
• Polarizability: 39.727303 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: 1.59
• LOG S: -2.19
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 4