3-(4-methyl-1H-imidazol-5-yl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 722055
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1(n(c(=O)[nH]n1)CCc1ccccc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n[nH]c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C14H15N5O/c1-10-12(16-9-15-10)13-17-18-14(20)19(13)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16)(H,18,20)
• InChIKey: SAPZMNQMFQDZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4592098
• LogD (pH = 7.4): 1.4621214
• Log P: 1.4640276
• Molar Refractivity: 75.5242 cm^3
• Polarizability: 28.210281 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -2.86
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4