N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide

• ChemBase ID: 578271
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: n1(c(nnc1)CNC(=O)c1nc2c(F)cccc2cc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H20FN5O/c20-15-8-4-5-13-9-10-16(23-18(13)15)19(26)21-11-17-24-22-12-25(17)14-6-2-1-3-7-14/h4-5,8-10,12,14H,1-3,6-7,11H2,(H,21,26)
• InChIKey: LKGFXAUWEWLJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-fluoro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4753218
• LogD (pH = 7.4): 2.4754322
• Log P: 2.4754336
• Molar Refractivity: 96.8203 cm^3
• Polarizability: 37.05605 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.01
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4