N-[(1-propyl-1H-imidazol-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 346239
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2n(ccn2)CCC)cc1
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C15H18N6O2S/c1-2-6-21-7-5-16-13(21)8-17-14(22)12-4-3-11(23-12)9-24-15-18-10-19-20-15/h3-5,7,10H,2,6,8-9H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: FTAWZSZNRPEPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-propyl-1H-imidazol-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1-propylimidazol-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(1-propyl-1H-imidazol-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.898248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04302038
• LogD (pH = 7.4): 0.41900733
• Log P: 0.5083191
• Molar Refractivity: 93.5842 cm^3
• Polarizability: 34.242256 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -3.14
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 8