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

• ChemBase ID: 655711
• Molecular Formular: C13H15FN4O
• Molecular Mass: 262.2828032
• Monoisotopic Mass: 262.12298934
• SMILES: n1(c(nc(n1)C)CCCC(=O)N)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CCCc1nc(nn1c1cccc(c1)F)C
• InChI: InChI=1S/C13H15FN4O/c1-9-16-13(7-3-6-12(15)19)18(17-9)11-5-2-4-10(14)8-11/h2,4-5,8H,3,6-7H2,1H3,(H2,15,19)
• InChIKey: REYQNEHFHZQWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6152337
• LogD (pH = 7.4): 1.6152682
• Log P: 1.6152686
• Molar Refractivity: 70.1918 cm^3
• Polarizability: 26.542364 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -1.93
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5