2-[3-(furan-2-yl)-5-[1-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 489480
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(nc(nn1CC(=O)O)c1occc1)C(N1C(=O)c2c(C1)cccc2)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)c1nc(nn1CC(=O)O)c1ccco1
• InChI: InChI=1S/C19H18N4O4/c1-2-14(22-10-12-6-3-4-7-13(12)19(22)26)18-20-17(15-8-5-9-27-15)21-23(18)11-16(24)25/h3-9,14H,2,10-11H2,1H3,(H,24,25)
• InChIKey: UXSOHPRIPHONRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-[1-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-yl)-5-[1-(1-oxo-3H-isoindol-2-yl)propyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-(2-furyl)-5-[1-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0752277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0892726
• LogD (pH = 7.4): -0.6098236
• Log P: 2.5271544
• Molar Refractivity: 118.406 cm^3
• Polarizability: 36.71711 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.16
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 6