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

• ChemBase ID: 365448
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1(c(n[nH]c1=O)C1CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]nc1C1CCC1
• InChI: InChI=1S/C14H17N3O2/c1-2-19-12-9-4-3-8-11(12)17-13(10-6-5-7-10)15-16-14(17)18/h3-4,8-10H,2,5-7H2,1H3,(H,16,18)
• InChIKey: XGJFTOAUGPMSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.625458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7452476
• LogD (pH = 7.4): 2.7428954
• Log P: 2.7452776
• Molar Refractivity: 71.0519 cm^3
• Polarizability: 27.345161 Å^3
• Polar Surface Area: 53.93 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: 3.25
• LOG S: -3.87
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4