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

• ChemBase ID: 563450
• Molecular Formular: C16H16FN5
• Molecular Mass: 297.3301432
• Monoisotopic Mass: 297.13897376
• SMILES: c1(c2n(c3c(F)cccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccccc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H16FN5/c17-13-4-1-2-5-15(13)21-9-7-19-16(21)14-10-12-11-18-6-3-8-22(12)20-14/h1-2,4-5,7,9-10,18H,3,6,8,11H2
• InChIKey: XLCREJXNPIUAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2-fluorophenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(2-fluorophenyl)-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): -0.9512615
• LogD (pH = 7.4): 0.6365989
• Log P: 2.0843775
• Molar Refractivity: 113.8777 cm^3
• Polarizability: 32.234863 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: 1.75
• LOG S: -1.85
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 2