N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase ID: 521824
• Molecular Formular: C13H13FN6OS
• Molecular Mass: 320.3453232
• Monoisotopic Mass: 320.08555829
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CSc1nc[nH]n1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CSc1n[nH]cn1)C
• InChI: InChI=1S/C13H13FN6OS/c1-20(12(21)6-22-13-15-7-16-19-13)5-11-17-9-3-2-8(14)4-10(9)18-11/h2-4,7H,5-6H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: GDWRAZLPRPKOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-3-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.057663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78166103
• LogD (pH = 7.4): 0.9200418
• Log P: 0.93157196
• Molar Refractivity: 82.5387 cm^3
• Polarizability: 31.524324 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -2.68
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5