5-{3-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 694388
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: c1(c2cc3c(c(c2)OC)OCO3)n(ccn1)CCCc1nnn[nH]1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1CCCc1[nH]nnn1
• InChI: InChI=1S/C15H16N6O3/c1-22-11-7-10(8-12-14(11)24-9-23-12)15-16-4-6-21(15)5-2-3-13-17-19-20-18-13/h4,6-8H,2-3,5,9H2,1H3,(H,17,18,19,20)
• InChIKey: SHYJWQYTECNCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{3-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{3-[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0294805
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.035495896
• LogD (pH = 7.4): -0.40955722
• Log P: -0.05968454
• Molar Refractivity: 96.8958 cm^3
• Polarizability: 32.47982 Å^3
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.73
• LOG S: -2.22
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 6