5-[1-(piperidin-1-yl)ethyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide

• ChemBase ID: 579724
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: n1c([nH]nc1)SCCNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCSc1ncn[nH]1)N1CCCCC1
• InChI: InChI=1S/C16H23N5O2S/c1-12(21-8-3-2-4-9-21)13-5-6-14(23-13)15(22)17-7-10-24-16-18-11-19-20-16/h5-6,11-12H,2-4,7-10H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: DEMLQOZPTJSGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(piperidin-1-yl)ethyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-[1-(piperidin-1-yl)ethyl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]furan-2-carboxamide
• Synonyms: 5-(1-piperidin-1-ylethyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.317454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78142947
• LogD (pH = 7.4): 0.7057731
• Log P: 0.7490754
• Molar Refractivity: 96.7909 cm^3
• Polarizability: 36.027905 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.47
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 7