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

• ChemBase ID: 839255
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c1(n(c2ccc(n3nnnc3)cc2)ccn1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1nccn1c1ccc(cc1)n1cnnn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N6O2/c1-14(10-15-2-7-18-19(11-15)28-13-27-18)20-21-8-9-25(20)16-3-5-17(6-4-16)26-12-22-23-24-26/h2-9,11-12,14H,10,13H2,1H3
• InChIKey: BVPOKZDVTWRBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4656184
• LogD (pH = 7.4): 3.2622056
• Log P: 3.3420277
• Molar Refractivity: 115.0463 cm^3
• Polarizability: 40.16139 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.51
• LOG S: -4.93
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5