2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-butyl-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 681658
• Molecular Formular: C15H20FN5OS
• Molecular Mass: 337.4156032
• Monoisotopic Mass: 337.13725951
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1ccc(F)cc1)CCCC)N
• Canonical SMILES: CCCCN(C(=O)CSc1[nH]nc(n1)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H20FN5OS/c1-2-3-8-21(9-11-4-6-12(16)7-5-11)13(22)10-23-15-18-14(17)19-20-15/h4-7H,2-3,8-10H2,1H3,(H3,17,18,19,20)
• InChIKey: SDQMXUKUPKKQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-butyl-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-butyl-N-[(4-fluorophenyl)methyl]acetamide
• Synonyms: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-butyl-N-(4-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7513394
• LogD (pH = 7.4): 2.751332
• Log P: 2.7513704
• Molar Refractivity: 92.3485 cm^3
• Polarizability: 33.857662 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.29
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 8