1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 605928
• Molecular Formular: C22H19FN4O
• Molecular Mass: 374.4108632
• Monoisotopic Mass: 374.15428947
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H19FN4O/c23-16-6-7-19-17(12-16)18-13-26(10-8-20(18)25-19)21(28)14-27-11-9-24-22(27)15-4-2-1-3-5-15/h1-7,9,11-12,25H,8,10,13-14H2
• InChIKey: PGHAOQOPDURVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-phenylimidazol-1-yl)ethanone
• Synonyms: 8-fluoro-2-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3563836
• LogD (pH = 7.4): 2.9000564
• Log P: 2.91874
• Molar Refractivity: 115.9243 cm^3
• Polarizability: 41.5382 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -4.62
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3