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

• ChemBase ID: 603551
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1cn(nc1)C
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H26N4O/c1-3-29-19-10-8-18(9-11-19)24-23-21(20-6-4-5-7-22(20)26-23)12-13-28(24)16-17-14-25-27(2)15-17/h4-11,14-15,24,26H,3,12-13,16H2,1-2H3
• InChIKey: WRNOPLWCCQTESX-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-methyl-1H-pyrazole
• IUPAC Traditional name: 4-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• Synonyms: 1-(4-ethoxyphenyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 3.5644612
• LogD (pH = 7.4): 4.095516
• Log P: 4.109004
• Molar Refractivity: 127.8849 cm^3
• Polarizability: 45.775906 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: 4.14
• LOG S: -5.35
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 3