5-(3-cyclohexyl-1H-pyrazol-4-yl)-1-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 733408
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c2n(cnc2c2ccccc2)C2CCOC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1c1n(cnc1c1ccccc1)C1CCOC1
• InChI: InChI=1S/C22H26N4O/c1-3-7-16(8-4-1)20-19(13-24-25-20)22-21(17-9-5-2-6-10-17)23-15-26(22)18-11-12-27-14-18/h2,5-6,9-10,13,15-16,18H,1,3-4,7-8,11-12,14H2,(H,24,25)
• InChIKey: RYVREMMSTFYTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-1-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-1-(oxolan-3-yl)-4-phenylimidazole
• Synonyms: 3-cyclohexyl-4-[4-phenyl-1-(tetrahydrofuran-3-yl)-1H-imidazol-5-yl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0093036
• LogD (pH = 7.4): 4.1272516
• Log P: 4.129037
• Molar Refractivity: 106.7786 cm^3
• Polarizability: 43.39876 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.32
• LOG S: -6.39
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4