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

• ChemBase ID: 646879
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(C(=O)N(Cc2ccncc2)CC=C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1ccncc1
• InChI: InChI=1S/C17H17N5O2S/c1-2-9-22(10-13-5-7-18-8-6-13)16(23)15-4-3-14(24-15)11-25-17-19-12-20-21-17/h2-8,12H,1,9-11H2,(H,19,20,21)
• InChIKey: VCODQYJHOSYROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-allyl-N-(pyridin-4-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0730608
• LogD (pH = 7.4): 1.1659501
• Log P: 1.1878697
• Molar Refractivity: 99.0356 cm^3
• Polarizability: 36.31802 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -0.88
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 8