5-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 619008
• Molecular Formular: C12H15N7O
• Molecular Mass: 273.2938
• Monoisotopic Mass: 273.13380814
• SMILES: c1(c2n(ccn2)CCCc2nnn[nH]2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C12H15N7O/c1-2-9-8-10(20-16-9)12-13-5-7-19(12)6-3-4-11-14-17-18-15-11/h5,7-8H,2-4,6H2,1H3,(H,14,15,17,18)
• InChIKey: RVDKOXLCGIQTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{3-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{3-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0920796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2420114
• LogD (pH = 7.4): -0.7393647
• Log P: 0.462059
• Molar Refractivity: 85.2036 cm^3
• Polarizability: 27.096684 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.45
• LOG S: -2.11
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6