1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 654012
• Molecular Formular: C17H15F2N5O2
• Molecular Mass: 359.3301064
• Monoisotopic Mass: 359.11938119
• SMILES: c1(c2n(c3cc4OC(Oc4cc3)(F)F)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: FC1(F)Oc2c(O1)ccc(c2)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H15F2N5O2/c18-17(19)25-14-3-2-11(9-15(14)26-17)23-7-5-21-16(23)13-8-12-10-20-4-1-6-24(12)22-13/h2-3,5,7-9,20H,1,4,6,10H2
• InChIKey: ILUSXEPVCTZTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08021399
• LogD (pH = 7.4): 1.5098221
• Log P: 2.9576535
• Molar Refractivity: 117.4981 cm^3
• Polarizability: 34.516422 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: 2.81
• LOG S: -3.21
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2