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

• ChemBase ID: 597076
• Molecular Formular: C23H26FN5O2S
• Molecular Mass: 455.5482432
• Monoisotopic Mass: 455.17912432
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C23H26FN5O2S/c1-23(2)13-17(9-12-31-23)21(30)26-14-20-27-28-22(32-15-16-7-10-25-11-8-16)29(20)19-5-3-18(24)4-6-19/h3-8,10-11,17H,9,12-15H2,1-2H3,(H,26,30)
• InChIKey: XHMUPGABIBCXDH-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}-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.584209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6581945
• LogD (pH = 7.4): 2.7684276
• Log P: 2.7700894
• Molar Refractivity: 134.228 cm^3
• Polarizability: 47.554058 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -6.13
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7