3-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 616369
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1nc(cn1CCc1[nH]c(=O)[nH]n1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H18N6O/c1-11(12-5-3-2-4-6-12)9-13-10-21(20-17-13)8-7-14-16-15(22)19-18-14/h2-6,10-11H,7-9H2,1H3,(H2,16,18,19,22)
• InChIKey: MUYMHLHFVYIUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[4-(2-phenylpropyl)-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.550537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0956492
• LogD (pH = 7.4): 2.0686429
• Log P: 2.0960112
• Molar Refractivity: 93.0873 cm^3
• Polarizability: 30.876213 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.22
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 6