3-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-2-ethoxypyridine

• ChemBase ID: 353251
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1c1c(C)nn(c1C)c1[nH]nnn1
• InChI: InChI=1S/C13H15N7O/c1-4-21-12-10(6-5-7-14-12)11-8(2)17-20(9(11)3)13-15-18-19-16-13/h5-7H,4H2,1-3H3,(H,15,16,18,19)
• InChIKey: QXZAJPXWTXIBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-2-ethoxypyridine
• IUPAC Traditional name: 3-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]-2-ethoxypyridine
• Synonyms: 3-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-2-ethoxypyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.751772
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3435298
• LogD (pH = 7.4): 0.20440823
• Log P: 1.5531828
• Molar Refractivity: 80.3994 cm^3
• Polarizability: 29.759062 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.33
• LOG S: -3.27
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 4