N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 558630
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: N1(C(=O)CC(NC(=O)c2oc(cc2)CSc2[nH]cnn2)C1)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)NC(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C15H19N5O3S/c1-9(2)20-6-10(5-13(20)21)18-14(22)12-4-3-11(23-12)7-24-15-16-8-17-19-15/h3-4,8-10H,5-7H2,1-2H3,(H,18,22)(H,16,17,19)
• InChIKey: SJZLJAWFUMAFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-(1-isopropyl-5-oxopyrrolidin-3-yl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-(1-isopropyl-5-oxopyrrolidin-3-yl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Polarizability: 33.957153 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.834154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25718245
• LogD (pH = 7.4): -0.2709061
• Log P: -0.25682622
• Molar Refractivity: 91.7887 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.19