4-(2-phenylethyl)-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 700935
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1(c(=O)[nH]nc1CCC)CCc1ccccc1
• Canonical SMILES: CCCc1n[nH]c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C13H17N3O/c1-2-6-12-14-15-13(17)16(12)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,17)
• InChIKey: HFKUXSXSPBSKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8220484
• LogD (pH = 7.4): 2.8214114
• Log P: 2.8220565
• Molar Refractivity: 66.6578 cm^3
• Polarizability: 25.559088 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.21
• LOG S: -3.63
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 5