2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole

• ChemBase ID: 608361
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(n(ccn1)C(CCn1nccc1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1C(CCn1cccn1)C
• InChI: InChI=1S/C18H20N4O3/c1-13(4-8-21-7-3-5-20-21)22-9-6-19-18(22)14-10-15(23-2)17-16(11-14)24-12-25-17/h3,5-7,9-11,13H,4,8,12H2,1-2H3
• InChIKey: LGFOZTOEABHIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole
• IUPAC Traditional name: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[4-(pyrazol-1-yl)butan-2-yl]imidazole
• Synonyms: 1-{3-[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]butyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7162762
• LogD (pH = 7.4): 2.2565076
• Log P: 2.2749
• Molar Refractivity: 113.5178 cm^3
• Polarizability: 36.00544 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -3.52
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 6