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

• ChemBase ID: 658785
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(c2n(C(c3ccc(cc3)F)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc(cc1)C(n1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C18H20FN5/c1-13(14-3-5-15(19)6-4-14)23-10-8-21-18(23)17-11-16-12-20-7-2-9-24(16)22-17/h3-6,8,10-11,13,20H,2,7,9,12H2,1H3
• InChIKey: WFHKWHPUZJWQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[1-(4-fluorophenyl)ethyl]-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): -0.5084647
• LogD (pH = 7.4): 1.1183811
• Log P: 2.5674672
• Molar Refractivity: 112.8122 cm^3
• Polarizability: 35.15239 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: 0.96
• LOG S: -1.39
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3