5-(3-cyclobutyl-1H-1,2,4-triazol-5-yl)-8-methoxyquinoline

• ChemBase ID: 687521
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1c([nH]nc1C1CCC1)c1c2c(nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nccc2)c1[nH]nc(n1)C1CCC1
• InChI: InChI=1S/C16H16N4O/c1-21-13-8-7-12(11-6-3-9-17-14(11)13)16-18-15(19-20-16)10-4-2-5-10/h3,6-10H,2,4-5H2,1H3,(H,18,19,20)
• InChIKey: YDHILCMJBIAXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclobutyl-1H-1,2,4-triazol-5-yl)-8-methoxyquinoline
• IUPAC Traditional name: 5-(5-cyclobutyl-2H-1,2,4-triazol-3-yl)-8-methoxyquinoline
• Synonyms: 5-(3-cyclobutyl-1H-1,2,4-triazol-5-yl)-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.145215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2930222
• LogD (pH = 7.4): 3.2248561
• Log P: 3.29448
• Molar Refractivity: 91.0302 cm^3
• Polarizability: 32.236454 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.4
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3