5-{2-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 639467
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c1(c(ncn1CCc1nnn[nH]1)c1ccccc1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C20H18N6O2/c1-13-9-16-17(28-12-27-16)10-15(13)20-19(14-5-3-2-4-6-14)21-11-26(20)8-7-18-22-24-25-23-18/h2-6,9-11H,7-8,12H2,1H3,(H,22,23,24,25)
• InChIKey: JAJAJEKWFBMEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenylimidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{2-[5-(6-methyl-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -3.67

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 5.2732353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4224513
• LogD (pH = 7.4): 1.5567338
• Log P: 2.4836469
• Molar Refractivity: 105.3951 cm^3
• Polarizability: 41.440456 Å^3
• Polar Surface Area: 90.74 Å^2