2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase ID: 363748
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(n(C(c2cn(nc2)C)C)ccn1)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1nccn1C(c1cnn(c1)C)C
• InChI: InChI=1S/C18H20N4O3/c1-12(13-10-20-21(2)11-13)22-5-4-19-18(22)14-8-16-17(9-15(14)23-3)25-7-6-24-16/h4-5,8-12H,6-7H2,1-3H3
• InChIKey: PMOHRIOUBTVJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methylpyrazol-4-yl)ethyl]imidazole
• Synonyms: 4-{1-[2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.621064
• LogD (pH = 7.4): 2.0178404
• Log P: 2.0275915
• Molar Refractivity: 114.3665 cm^3
• Polarizability: 36.00684 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -2.88
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4