2-{2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 771976
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c(n[nH]c1CCc1nc2c([nH]1)cccc2)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N5O/c1-2-4-13-12(3-1)17-14(18-13)5-6-15-19-16(21-20-15)11-7-9-22-10-8-11/h1-4,11H,5-10H2,(H,17,18)(H,19,20,21)
• InChIKey: CVNALGIUOYWANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-{2-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4980192
• LogD (pH = 7.4): 2.129697
• Log P: 2.1515923
• Molar Refractivity: 84.3941 cm^3
• Polarizability: 32.776585 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.45
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4