8-[3-(propan-2-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 824723
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: n1(nc(nc1CSc1ncccn1)C(C)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nc(n(n1)c1cccc2c1nccc2)CSc1ncccn1)C
• InChI: InChI=1S/C19H18N6S/c1-13(2)18-23-16(12-26-19-21-10-5-11-22-19)25(24-18)15-8-3-6-14-7-4-9-20-17(14)15/h3-11,13H,12H2,1-2H3
• InChIKey: WBSYEEKBDHTLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(propan-2-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-{3-isopropyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,4-triazol-1-yl}quinoline
• Synonyms: 8-{3-isopropyl-5-[(pyrimidin-2-ylthio)methyl]-1H-1,2,4-triazol-1-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.03328
• LogD (pH = 7.4): 4.0356054
• Log P: 4.035635
• Molar Refractivity: 104.7973 cm^3
• Polarizability: 41.33251 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -4.54
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 5