1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 793020
• Molecular Formular: C16H13F2N5O2
• Molecular Mass: 345.3035264
• Monoisotopic Mass: 345.10373112
• SMILES: c1(c2n(c3c4OC(Oc4ccc3)(F)F)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: FC1(F)Oc2c(O1)c(ccc2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H13F2N5O2/c17-16(18)24-13-3-1-2-12(14(13)25-16)22-6-5-20-15(22)11-8-10-9-19-4-7-23(10)21-11/h1-3,5-6,8,19H,4,7,9H2
• InChIKey: YXYNBQYBQGOHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-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): 0.5673839
• LogD (pH = 7.4): 2.330818
• Log P: 2.8976939
• Molar Refractivity: 112.6327 cm^3
• Polarizability: 32.69722 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -2.78
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2