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

• ChemBase ID: 587789
• Molecular Formular: C15H20N4O2S2
• Molecular Mass: 352.4749
• Monoisotopic Mass: 352.1027679
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SCC1OCCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2cccs2)nnc1SCC1CCCO1
• InChI: InChI=1S/C15H20N4O2S2/c1-19-13(6-7-16-14(20)12-5-3-9-22-12)17-18-15(19)23-10-11-4-2-8-21-11/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,16,20)
• InChIKey: FNFKEXGJQCIDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6111653
• LogD (pH = 7.4): 1.6112202
• Log P: 1.611221
• Molar Refractivity: 94.3198 cm^3
• Polarizability: 35.117077 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: 0.19
• LOG S: -5.33
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7