2-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 337814
• Molecular Formular: C16H14FN5O
• Molecular Mass: 311.3136632
• Monoisotopic Mass: 311.11823831
• SMILES: c12nc(c3cn(nc3)c3ccc(cc3)F)[nH]c1CCCNC2=O
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H14FN5O/c17-11-3-5-12(6-4-11)22-9-10(8-19-22)15-20-13-2-1-7-18-16(23)14(13)21-15/h3-6,8-9H,1-2,7H2,(H,18,23)(H,20,21)
• InChIKey: CVJNHZFEYGBGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.339751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8158158
• LogD (pH = 7.4): 1.7756215
• Log P: 1.816784
• Molar Refractivity: 94.2377 cm^3
• Polarizability: 31.798523 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.72
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2