2-fluoro-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase ID: 501055
• Molecular Formular: C17H21FN4O2S
• Molecular Mass: 364.4376432
• Monoisotopic Mass: 364.13692515
• SMILES: n1(c(nnc1CCNC(=O)c1c(F)cccc1)SCC1OCCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC1CCCO1
• InChI: InChI=1S/C17H21FN4O2S/c1-22-15(20-21-17(22)25-11-12-5-4-10-24-12)8-9-19-16(23)13-6-2-3-7-14(13)18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: ZDMSFMQULNBHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC Traditional name: 2-fluoro-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• Synonyms: 2-fluoro-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.260631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8409858
• LogD (pH = 7.4): 1.8410404
• Log P: 1.8410416
• Molar Refractivity: 97.6463 cm^3
• Polarizability: 36.109684 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -5.56
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7