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

• ChemBase ID: 576247
• Molecular Formular: C16H14ClN5
• Molecular Mass: 311.76886
• Monoisotopic Mass: 311.09377315
• SMILES: n12c(nnc2CCn2nccc2)cc(c2c1cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)n1c(CCn3cccn3)nnc1cc2C
• InChI: InChI=1S/C16H14ClN5/c1-11-9-16-20-19-15(5-8-21-7-2-6-18-21)22(16)14-10-12(17)3-4-13(11)14/h2-4,6-7,9-10H,5,8H2,1H3
• InChIKey: MZFIRRVXNCLHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3973658
• LogD (pH = 7.4): 2.3979466
• Log P: 2.397954
• Molar Refractivity: 99.8687 cm^3
• Polarizability: 33.4556 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -4.75
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 3