5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 505087
• Molecular Formular: C18H13FN6
• Molecular Mass: 332.3344232
• Monoisotopic Mass: 332.11857267
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C18H13FN6/c1-12-23-18(25(24-12)16-6-4-15(19)5-7-16)14-10-21-17(22-11-14)13-3-2-8-20-9-13/h2-11H,1H3
• InChIKey: PHKALUCFQJVVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-pyridin-3-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2226257
• LogD (pH = 7.4): 3.2309797
• Log P: 3.2310874
• Molar Refractivity: 113.4547 cm^3
• Polarizability: 35.802837 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.5
• LOG S: -3.76
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3