4-(oxolan-3-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole

• ChemBase ID: 491216
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1nc(cn1Cc1cc(n2nccc2)ccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5O/c1-3-13(9-15(4-1)21-7-2-6-17-21)10-20-11-16(18-19-20)14-5-8-22-12-14/h1-4,6-7,9,11,14H,5,8,10,12H2
• InChIKey: KKIKKIXYZHXMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-3-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(oxolan-3-yl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole
• Synonyms: 1-[3-(1H-pyrazol-1-yl)benzyl]-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.094176
• LogD (pH = 7.4): 2.0942357
• Log P: 2.0942364
• Molar Refractivity: 94.8799 cm^3
• Polarizability: 31.938797 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -2.2
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4