3-(furan-2-yl)-4-pentyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 579997
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: n1(c(n[nH]c1=O)c1occc1)CCCCC
• Canonical SMILES: CCCCCn1c(=O)[nH]nc1c1ccco1
• InChI: InChI=1S/C11H15N3O2/c1-2-3-4-7-14-10(12-13-11(14)15)9-6-5-8-16-9/h5-6,8H,2-4,7H2,1H3,(H,13,15)
• InChIKey: OMTUFURTMYYMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-pentyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(furan-2-yl)-4-pentyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-furyl)-4-pentyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.048929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.346695
• LogD (pH = 7.4): 2.3458061
• Log P: 2.3467064
• Molar Refractivity: 59.5983 cm^3
• Polarizability: 22.454338 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.7
• Polar Surface Area: 63.82 Å^2
• Rotatable Bonds: 5