2-ethoxy-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine

• ChemBase ID: 502665
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1n[nH]c(n1)c1ccc(c2c(nccc2)OCC)cc1
• Canonical SMILES: CCOc1ncccc1c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C14H13N5O/c1-2-20-14-12(4-3-9-15-14)10-5-7-11(8-6-10)13-16-18-19-17-13/h3-9H,2H2,1H3,(H,16,17,18,19)
• InChIKey: WOOHXQHUXWRVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine
• IUPAC Traditional name: 2-ethoxy-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine
• Synonyms: 2-ethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2858095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3818386
• LogD (pH = 7.4): 0.8782622
• Log P: 2.295298
• Molar Refractivity: 87.9248 cm^3
• Polarizability: 30.086592 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.01
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4