2-[4-(propan-2-yl)phenyl]-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase ID: 679097
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: c1(n(ccn1)CCn1nccc1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1nccn1CCn1cccn1)C
• InChI: InChI=1S/C17H20N4/c1-14(2)15-4-6-16(7-5-15)17-18-9-11-20(17)12-13-21-10-3-8-19-21/h3-11,14H,12-13H2,1-2H3
• InChIKey: DFENJIBQWWOROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(4-isopropylphenyl)-1-[2-(pyrazol-1-yl)ethyl]imidazole
• Synonyms: 1-{2-[2-(4-isopropylphenyl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9687622
• LogD (pH = 7.4): 3.555194
• Log P: 3.5778122
• Molar Refractivity: 106.1943 cm^3
• Polarizability: 32.798927 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -3.89
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5