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

• ChemBase ID: 678109
• Molecular Formular: C22H20FN5
• Molecular Mass: 373.4261032
• Monoisotopic Mass: 373.17027389
• SMILES: c1(c2n(c3ccc(c4cc(F)ccc4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H20FN5/c23-18-4-1-3-17(13-18)16-5-7-19(8-6-16)27-12-10-25-22(27)21-14-20-15-24-9-2-11-28(20)26-21/h1,3-8,10,12-14,24H,2,9,11,15H2
• InChIKey: UCWIOPFUTMWWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-fluorophenyl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[4-(3-fluorophenyl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(3'-fluoro-4-biphenylyl)-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): 0.69366235
• LogD (pH = 7.4): 2.28377
• Log P: 3.731603
• Molar Refractivity: 139.0139 cm^3
• Polarizability: 43.21059 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -3.89
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3