4-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethyl-1H-pyrazole

• ChemBase ID: 849515
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1c(n(nc1)C)C
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H28N4O/c1-4-30-20-11-9-18(10-12-20)25-24-22(21-7-5-6-8-23(21)27-24)13-14-29(25)16-19-15-26-28(3)17(19)2/h5-12,15,25,27H,4,13-14,16H2,1-3H3
• InChIKey: KYZYLORGXSQUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethylpyrazole
• Synonyms: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5878744
• LogD (pH = 7.4): 4.2858686
• Log P: 4.3085656
• Molar Refractivity: 133.0346 cm^3
• Polarizability: 47.5405 Å^3
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.36
• LOG S: -5.72
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 3