4-benzyl-3-[1-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 508874
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(c(n[nH]c1=O)C(N1CCCC1)C)Cc1ccccc1
• Canonical SMILES: CC(c1n[nH]c(=O)n1Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C15H20N4O/c1-12(18-9-5-6-10-18)14-16-17-15(20)19(14)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,17,20)
• InChIKey: PDMDNIAGAPPHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(pyrrolidin-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-(1-pyrrolidin-1-ylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.901889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5031067
• LogD (pH = 7.4): 2.0200944
• Log P: 2.254351
• Molar Refractivity: 78.1388 cm^3
• Polarizability: 30.038868 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.17
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4