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

• ChemBase ID: 714211
• Molecular Formular: C16H15F2N5
• Molecular Mass: 315.3206064
• Monoisotopic Mass: 315.12955195
• SMILES: c1(c2n(c3cc(cc(c3)F)F)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Fc1cc(F)cc(c1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H15F2N5/c17-11-6-12(18)8-13(7-11)22-5-3-20-16(22)15-9-14-10-19-2-1-4-23(14)21-15/h3,5-9,19H,1-2,4,10H2
• InChIKey: FJDPNXZTJJGQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81070614
• LogD (pH = 7.4): 0.7792499
• Log P: 2.2270796
• Molar Refractivity: 114.0941 cm^3
• Polarizability: 31.910439 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -2.06
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 2