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

• ChemBase ID: 584788
• Molecular Formular: C23H24N4S
• Molecular Mass: 388.52846
• Monoisotopic Mass: 388.17216779
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1cn(nc1)C
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H24N4S/c1-26-14-16(13-24-26)15-27-12-11-20-19-5-3-4-6-21(19)25-22(20)23(27)17-7-9-18(28-2)10-8-17/h3-10,13-14,23,25H,11-12,15H2,1-2H3
• InChIKey: XPTKEXDXFMFORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0994983
• LogD (pH = 7.4): 4.528641
• Log P: 4.5380845
• Molar Refractivity: 129.432 cm^3
• Polarizability: 46.321682 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: 4.25
• LOG S: -5.66
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3