2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{[2-(trifluoromethoxy)phenyl]methyl}-1H-imidazole

• ChemBase ID: 562036
• Molecular Formular: C17H16F3N5O
• Molecular Mass: 363.3370496
• Monoisotopic Mass: 363.13069482
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(OC(F)(F)F)cccc2)ccn1
• Canonical SMILES: FC(Oc1ccccc1Cn1ccnc1c1nn2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C17H16F3N5O/c18-17(19,20)26-15-4-2-1-3-12(15)11-24-7-6-22-16(24)14-9-13-10-21-5-8-25(13)23-14/h1-4,6-7,9,21H,5,8,10-11H2
• InChIKey: ZECKMYZOWPWYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{[2-(trifluoromethoxy)phenyl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{[2-(trifluoromethoxy)phenyl]methyl}imidazole
• Synonyms: 2-{1-[2-(trifluoromethoxy)benzyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0043951
• LogD (pH = 7.4): 2.8111992
• Log P: 3.3793423
• Molar Refractivity: 106.3819 cm^3
• Polarizability: 33.589733 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.8
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5