4-[1-(2H-1,3-benzodioxol-5-yl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 709548
• Molecular Formular: C17H14N4O4
• Molecular Mass: 338.31746
• Monoisotopic Mass: 338.10150495
• SMILES: n1c(n(nc1c1occc1)c1cc2c(OCO2)cc1)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1nc(nn1c1ccc2c(c1)OCO2)c1ccco1
• InChI: InChI=1S/C17H14N4O4/c22-15-6-10(8-18-15)17-19-16(13-2-1-5-23-13)20-21(17)11-3-4-12-14(7-11)25-9-24-12/h1-5,7,10H,6,8-9H2,(H,18,22)
• InChIKey: XPIUNTKJCYJNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2H-1,3-benzodioxol-5-yl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• Synonyms: 4-[1-(1,3-benzodioxol-5-yl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.636101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6641214
• LogD (pH = 7.4): 1.664122
• Log P: 1.6641222
• Molar Refractivity: 97.3035 cm^3
• Polarizability: 34.023613 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -2.39
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 3