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

• ChemBase ID: 479853
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(CC)cccc1)C(c1nnn[nH]1)C
• Canonical SMILES: CCc1ccccc1c1c(ncn1C(c1[nH]nnn1)C)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-3-15-9-7-8-12-17(15)19-18(16-10-5-4-6-11-16)21-13-26(19)14(2)20-22-24-25-23-20/h4-14H,3H2,1-2H3,(H,22,23,24,25)
• InChIKey: RYCJDDLDIBJQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4585557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1137488
• LogD (pH = 7.4): 2.666217
• Log P: 3.2390954
• Molar Refractivity: 104.0237 cm^3
• Polarizability: 40.96319 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.4
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5