3-cyclobutyl-4-(furan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 781938
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1(c(n[nH]c1=O)C1CCC1)Cc1occc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccco1)C1CCC1
• InChI: InChI=1S/C11H13N3O2/c15-11-13-12-10(8-3-1-4-8)14(11)7-9-5-2-6-16-9/h2,5-6,8H,1,3-4,7H2,(H,13,15)
• InChIKey: GLZBWHXUPITHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-4-(furan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-cyclobutyl-4-(furan-2-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-cyclobutyl-4-(2-furylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6728878
• LogD (pH = 7.4): 1.6717492
• Log P: 1.6729023
• Molar Refractivity: 57.066 cm^3
• Polarizability: 21.746214 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.51
• Polar Surface Area: 63.82 Å^2
• Rotatable Bonds: 3