1-ethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole

• ChemBase ID: 769085
• Molecular Formular: C24H23F3N4
• Molecular Mass: 424.4614296
• Monoisotopic Mass: 424.18748142
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23F3N4/c1-2-30-13-11-28-21(30)15-31-12-10-19-18-8-3-4-9-20(18)29-22(19)23(31)16-6-5-7-17(14-16)24(25,26)27/h3-9,11,13-14,23,29H,2,10,12,15H2,1H3
• InChIKey: QBKVOPMZVGIITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 1-ethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)imidazole
• Synonyms: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3484783
• LogD (pH = 7.4): 4.8777204
• Log P: 4.895036
• Molar Refractivity: 115.6705 cm^3
• Polarizability: 44.107304 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.83
• LOG S: -5.96
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3