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

• ChemBase ID: 723301
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCCCc1ccccn1
• InChI: InChI=1S/C17H19N5O2S/c23-16(19-10-4-2-6-13-5-1-3-9-18-13)15-8-7-14(24-15)11-25-17-20-12-21-22-17/h1,3,5,7-9,12H,2,4,6,10-11H2,(H,19,23)(H,20,21,22)
• InChIKey: NCGIWKKBIDMUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8585205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9408731
• LogD (pH = 7.4): 1.2412055
• Log P: 1.2846583
• Molar Refractivity: 98.5094 cm^3
• Polarizability: 36.49394 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -1.15
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 9