3-[4-(benzyloxy)-3-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 864658
• Molecular Formular: C16H13FN4O2
• Molecular Mass: 312.2984232
• Monoisotopic Mass: 312.1022539
• SMILES: n1c([nH]nc1c1cc(c(OCc2ccccc2)cc1)F)C(=O)N
• Canonical SMILES: Fc1cc(ccc1OCc1ccccc1)c1n[nH]c(n1)C(=O)N
• InChI: InChI=1S/C16H13FN4O2/c17-12-8-11(15-19-16(14(18)22)21-20-15)6-7-13(12)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,22)(H,19,20,21)
• InChIKey: KANYIXUQANAQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)-3-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-[4-(benzyloxy)-3-fluorophenyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-[4-(benzyloxy)-3-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 6.9640574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8274486
• LogD (pH = 7.4): 2.3022566
• Log P: 2.8416975
• Molar Refractivity: 94.1784 cm^3
• Polarizability: 31.170338 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -3.9
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5