N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

• ChemBase ID: 340380
• Molecular Formular: C23H20FN5O2S
• Molecular Mass: 449.5006032
• Monoisotopic Mass: 449.13217413
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C23H20FN5O2S/c1-31-20-8-2-17(3-9-20)22(30)26-14-21-27-28-23(32-15-16-10-12-25-13-11-16)29(21)19-6-4-18(24)5-7-19/h2-13H,14-15H2,1H3,(H,26,30)
• InChIKey: FLBUDEKMBURSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
• Synonyms: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2365406
• LogD (pH = 7.4): 3.346776
• Log P: 3.3484352
• Molar Refractivity: 133.554 cm^3
• Polarizability: 46.58738 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -6.73
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7