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

• ChemBase ID: 554491
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)F)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O/c1-2-8-25-9-7-21-18(25)17-23-15-10-13(11-22-19(26)16(15)24-17)12-3-5-14(20)6-4-12/h3-7,9,13H,2,8,10-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: LOVLNCXUYQBLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.065001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5169706
• LogD (pH = 7.4): 2.5172946
• Log P: 2.5918236
• Molar Refractivity: 117.5321 cm^3
• Polarizability: 35.841007 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -5.22
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4