1-[(4-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 840977
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c(n(nc1C1COCC1)Cc1ccc(cc1)C)c1[nH]ccc1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1c1ccc[nH]1)C1COCC1
• InChI: InChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)11-22-18(16-3-2-9-19-16)20-17(21-22)15-8-10-23-12-15/h2-7,9,15,19H,8,10-12H2,1H3
• InChIKey: PTKSVCWMTGMMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1,2,4-triazole
• Synonyms: 1-(4-methylbenzyl)-5-(1H-pyrrol-2-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.703225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3916068
• LogD (pH = 7.4): 3.3916278
• Log P: 3.391628
• Molar Refractivity: 112.1473 cm^3
• Polarizability: 34.594227 Å^3
• Polar Surface Area: 55.73 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: 2.01
• LOG S: -3.17
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4