5-(1-benzyl-1H-pyrazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 696342
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c(c2cn(nc2)Cc2ccccc2)[nH]nc1C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-2-4-13(5-3-1)11-22-12-15(10-18-22)17-19-16(20-21-17)14-6-8-23-9-7-14/h1-5,10,12,14H,6-9,11H2,(H,19,20,21)
• InChIKey: QWFABWIDBDPAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-1H-pyrazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-benzylpyrazol-4-yl)-5-(oxan-4-yl)-2H-1,2,4-triazole
• Synonyms: 5-(1-benzyl-1H-pyrazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.718465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5734293
• LogD (pH = 7.4): 2.5539427
• Log P: 2.573732
• Molar Refractivity: 110.9122 cm^3
• Polarizability: 33.783413 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.04
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4