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

• ChemBase ID: 378108
• Molecular Formular: C23H23ClN4
• Molecular Mass: 390.90852
• Monoisotopic Mass: 390.16112444
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(Cl)cccc1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23ClN4/c1-2-27-14-12-25-21(27)15-28-13-11-17-16-7-4-6-10-20(16)26-22(17)23(28)18-8-3-5-9-19(18)24/h3-10,12,14,23,26H,2,11,13,15H2,1H3
• InChIKey: WULRLTJONVXUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.270393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.070052
• LogD (pH = 7.4): 4.6037235
• Log P: 4.6212325
• Molar Refractivity: 114.5016 cm^3
• Polarizability: 45.11119 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -5.02
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3