4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 842480
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(n(ccn1)CCc1c([nH]nc1C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1ccnc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H20N4O2/c1-12-15(13(2)21-20-12)5-7-22-8-6-19-18(22)14-3-4-16-17(11-14)24-10-9-23-16/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,20,21)
• InChIKey: GHZLEPGTLDRQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole
• Synonyms: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.232986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6606989
• LogD (pH = 7.4): 2.2427335
• Log P: 2.2646043
• Molar Refractivity: 102.7647 cm^3
• Polarizability: 35.162292 Å^3
• Polar Surface Area: 64.96 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: 2.88
• LOG S: -4.03
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4