1-benzyl-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 590231
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c(n(nc1C1COCC1)Cc1ccccc1)Cc1nc[nH]c1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)Cc1c[nH]cn1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-2-4-13(5-3-1)10-22-16(8-15-9-18-12-19-15)20-17(21-22)14-6-7-23-11-14/h1-5,9,12,14H,6-8,10-11H2,(H,18,19)
• InChIKey: QRPACENZIGCTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-triazole
• Synonyms: 1-benzyl-5-(1H-imidazol-4-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.604595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3049328
• LogD (pH = 7.4): 2.107069
• Log P: 2.1563938
• Molar Refractivity: 99.1136 cm^3
• Polarizability: 33.031597 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.27
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5