N-cyclopropyl-N-(thiophen-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 849436
• Molecular Formular: C16H16N4O2S2
• Molecular Mass: 360.45384
• Monoisotopic Mass: 360.07146777
• SMILES: C(=O)(c1oc(cc1)CSc1[nH]cnn1)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C16H16N4O2S2/c21-15(20(12-1-2-12)7-11-5-6-23-8-11)14-4-3-13(22-14)9-24-16-17-10-18-19-16/h3-6,8,10,12H,1-2,7,9H2,(H,17,18,19)
• InChIKey: YFZPMPVXKRANGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(thiophen-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(thiophen-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-cyclopropyl-N-(3-thienylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9199426
• LogD (pH = 7.4): 1.906219
• Log P: 1.9202988
• Molar Refractivity: 96.3468 cm^3
• Polarizability: 35.42779 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.84
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7