5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase ID: 370402
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1n(cnc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C21H26N4O/c1-16-13-17(2)25(23-16)11-10-20-21(18-7-4-3-5-8-18)22-15-24(20)14-19-9-6-12-26-19/h3-5,7-8,13,15,19H,6,9-12,14H2,1-2H3
• InChIKey: ODGLOTYVBGHEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)-4-phenylimidazole
• Synonyms: 3,5-dimethyl-1-{2-[4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-5-yl]ethyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4556882
• LogD (pH = 7.4): 2.9763901
• Log P: 2.9933422
• Molar Refractivity: 114.9285 cm^3
• Polarizability: 40.649014 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.94
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6