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

• ChemBase ID: 634594
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: n1(c(nc(n1)C(C)C)CS(=O)(=O)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nn(c(n1)CS(=O)(=O)C)c1cccc2c1nccc2)C
• InChI: InChI=1S/C16H18N4O2S/c1-11(2)16-18-14(10-23(3,21)22)20(19-16)13-8-4-6-12-7-5-9-17-15(12)13/h4-9,11H,10H2,1-3H3
• InChIKey: HHFJSYZJKUZCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.882164
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.271583
• LogD (pH = 7.4): 2.2738307
• Log P: 2.2738593
• Molar Refractivity: 89.5065 cm^3
• Polarizability: 36.437393 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.97
• LOG S: -2.43
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4