2-{[4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 495832
• Molecular Formular: C15H14F3N3O
• Molecular Mass: 309.2863696
• Monoisotopic Mass: 309.10889674
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O/c16-15(17,18)10-5-3-9(4-6-10)8-12-20-11-2-1-7-19-14(22)13(11)21-12/h3-6H,1-2,7-8H2,(H,19,22)(H,20,21)
• InChIKey: MZRMKXBFVWTISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{[4-(trifluoromethyl)phenyl]methyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[4-(trifluoromethyl)benzyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.643596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3926105
• LogD (pH = 7.4): 2.3965013
• Log P: 2.3987463
• Molar Refractivity: 75.6943 cm^3
• Polarizability: 27.290262 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.72
• LOG S: -3.78
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2