4-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1-methyl-1H-pyrazole

• ChemBase ID: 525346
• Molecular Formular: C15H12ClN5
• Molecular Mass: 297.74228
• Monoisotopic Mass: 297.07812309
• SMILES: n12c(c3cn(nc3)C)nnc1cc(c1c2cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)n1c(cc2C)nnc1c1cnn(c1)C
• InChI: InChI=1S/C15H12ClN5/c1-9-5-14-18-19-15(10-7-17-20(2)8-10)21(14)13-6-11(16)3-4-12(9)13/h3-8H,1-2H3
• InChIKey: QBBJNOLBTNCIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1-methylpyrazole
• Synonyms: 8-chloro-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3879983
• LogD (pH = 7.4): 2.388071
• Log P: 2.388072
• Molar Refractivity: 106.3313 cm^3
• Polarizability: 32.379204 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -5.03
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1