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

• ChemBase ID: 583068
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OCC)cccc1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H28N4O/c1-4-30-23-12-8-6-10-21(23)25-24-20(19-9-5-7-11-22(19)26-24)13-14-29(25)16-18-15-28(3)27-17(18)2/h5-12,15,25-26H,4,13-14,16H2,1-3H3
• InChIKey: ZESIDJQSCCGZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6896257
• LogD (pH = 7.4): 4.2266226
• Log P: 4.2403746
• Molar Refractivity: 132.4764 cm^3
• Polarizability: 47.539284 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: -5.63
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 3