N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 626810
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c1(C(=O)N(CC#C)CC=C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)CSc1[nH]cnn1)CC#C
• InChI: InChI=1S/C14H14N4O2S/c1-3-7-18(8-4-2)13(19)12-6-5-11(20-12)9-21-14-15-10-16-17-14/h1,4-6,10H,2,7-9H2,(H,15,16,17)
• InChIKey: RXVWONBGWSYDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-allyl-N-prop-2-yn-1-yl-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): 0.90879583
• LogD (pH = 7.4): 0.8950723
• Log P: 0.90915203
• Molar Refractivity: 84.1601 cm^3
• Polarizability: 30.227968 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: 0.37
• LOG S: -1.72
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8