2-[3-cyclopropyl-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine

• ChemBase ID: 716177
• Molecular Formular: C16H14FN5
• Molecular Mass: 295.3142632
• Monoisotopic Mass: 295.12332369
• SMILES: c1(n(nc(n1)C1CC1)c1nccc(c1)C)c1ncccc1F
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1c1ncccc1F)C1CC1
• InChI: InChI=1S/C16H14FN5/c1-10-6-8-18-13(9-10)22-16(14-12(17)3-2-7-19-14)20-15(21-22)11-4-5-11/h2-3,6-9,11H,4-5H2,1H3
• InChIKey: DJJGXLMADHCSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopropyl-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine
• IUPAC Traditional name: 2-[5-cyclopropyl-2-(4-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-3-fluoropyridine
• Synonyms: 2-[3-cyclopropyl-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.795773
• LogD (pH = 7.4): 3.7960007
• Log P: 3.7960036
• Molar Refractivity: 91.6043 cm^3
• Polarizability: 30.487247 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.56
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3