2-[1-cyclohexyl-5-(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 553321
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c1(c2c3c([nH]c(=O)c2)ccc(c3)F)n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cc(=O)[nH]c2c1cc(F)cc2)C1CCCCC1
• InChI: InChI=1S/C19H20FN5O2/c20-11-6-7-15-13(8-11)14(9-18(27)22-15)19-23-17(10-16(21)26)24-25(19)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H2,21,26)(H,22,27)
• InChIKey: LEJSARMYOZZARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclohexyl-5-(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-cyclohexyl-5-(6-fluoro-2-oxo-1H-quinolin-4-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-cyclohexyl-5-(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7661014
• LogD (pH = 7.4): 2.7661014
• Log P: 2.7661016
• Molar Refractivity: 120.4079 cm^3
• Polarizability: 36.524773 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.83
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 4