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

• ChemBase ID: 512932
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H26N4O/c1-16-12-18(8-9-22(16)29-3)24-23-20(19-6-4-5-7-21(19)26-23)10-11-28(24)15-17-13-25-27(2)14-17/h4-9,12-14,24,26H,10-11,15H2,1-3H3
• InChIKey: AJMOWAQFUMATME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6360655
• LogD (pH = 7.4): 4.2481256
• Log P: 4.265618
• Molar Refractivity: 128.1775 cm^3
• Polarizability: 45.69698 Å^3
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -5.44
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 3