2-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-8-fluoroquinolin-4-ol

• ChemBase ID: 743504
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: c1(ncnn1CC)C(NCc1nc2c(c(c1)O)cccc2F)C
• Canonical SMILES: CCn1ncnc1C(NCc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C16H18FN5O/c1-3-22-16(19-9-20-22)10(2)18-8-11-7-14(23)12-5-4-6-13(17)15(12)21-11/h4-7,9-10,18H,3,8H2,1-2H3,(H,21,23)
• InChIKey: RPWWAAFKWSNZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)-8-fluoroquinolin-4-ol
• Synonyms: 2-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6393119
• LogD (pH = 7.4): 2.063454
• Log P: 2.07441
• Molar Refractivity: 96.162 cm^3
• Polarizability: 33.373604 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -2.39
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5