2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one

• ChemBase ID: 624332
• Molecular Formular: C16H16FN5O2
• Molecular Mass: 329.3289432
• Monoisotopic Mass: 329.128803
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H16FN5O2/c17-11-1-2-13-14(5-11)20-15(19-13)8-24-9-16(23)21-3-4-22-10-18-6-12(22)7-21/h1-2,5-6,10H,3-4,7-9H2,(H,19,20)
• InChIKey: FUOXCLKSOYQYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
• IUPAC Traditional name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• Synonyms: 7-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4985139
• LogD (pH = 7.4): 0.014823163
• Log P: 0.04769729
• Molar Refractivity: 84.1518 cm^3
• Polarizability: 32.963436 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.33
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4