5-{2-[3-(oxolan-3-yl)-1-propyl-1H-1,2,4-triazol-5-yl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 406058
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1c(n(nc1C1COCC1)CCC)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCCn1nc(nc1c1ccccc1c1nnn[nH]1)C1COCC1
• InChI: InChI=1S/C16H19N7O/c1-2-8-23-16(17-14(20-23)11-7-9-24-10-11)13-6-4-3-5-12(13)15-18-21-22-19-15/h3-6,11H,2,7-10H2,1H3,(H,18,19,21,22)
• InChIKey: TYDYBBYQTDWGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(oxolan-3-yl)-1-propyl-1H-1,2,4-triazol-5-yl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[5-(oxolan-3-yl)-2-propyl-1,2,4-triazol-3-yl]phenyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{2-[1-propyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1665416
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3212774
• LogD (pH = 7.4): 0.9264435
• Log P: 2.4687548
• Molar Refractivity: 124.492 cm^3
• Polarizability: 34.56365 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -2.89
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5