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

• ChemBase ID: 753984
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCCn2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCCn1cncc1
• InChI: InChI=1S/C14H16N6O2S/c21-13(16-4-1-6-20-7-5-15-10-20)12-3-2-11(22-12)8-23-14-17-9-18-19-14/h2-3,5,7,9-10H,1,4,6,8H2,(H,16,21)(H,17,18,19)
• InChIKey: RJYKBGFCBJETIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85700345
• LogD (pH = 7.4): -0.6085844
• Log P: -0.30697024
• Molar Refractivity: 89.3264 cm^3
• Polarizability: 32.492023 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: -0.5
• LOG S: -2.51
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 8