2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase ID: 603795
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(c2cc3c(c(c2)OC)OCO3)n(ccn1)CCn1nccc1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1CCn1cccn1
• InChI: InChI=1S/C16H16N4O3/c1-21-13-9-12(10-14-15(13)23-11-22-14)16-17-4-6-19(16)7-8-20-5-2-3-18-20/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: NFUYJTNCSZQHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(pyrazol-1-yl)ethyl]imidazole
• Synonyms: 1-{2-[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2328805
• LogD (pH = 7.4): 1.7794493
• Log P: 1.7983652
• Molar Refractivity: 104.2336 cm^3
• Polarizability: 32.330776 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -2.84
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5