1-[3-(oxolan-3-yl)propyl]-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole

• ChemBase ID: 326960
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c2c(ncn2CCCC2COCC2)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(CCCC2COCC2)cnc1c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-2-11-26-15-20(14-24-26)22-21(19-8-4-3-5-9-19)23-17-25(22)12-6-7-18-10-13-27-16-18/h2-5,8-9,14-15,17-18H,1,6-7,10-13,16H2
• InChIKey: ICKRSXUZAZICQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(oxolan-3-yl)propyl]-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole
• IUPAC Traditional name: 1-[3-(oxolan-3-yl)propyl]-4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazole
• Synonyms: 1-allyl-4-{4-phenyl-1-[3-(tetrahydrofuran-3-yl)propyl]-1H-imidazol-5-yl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5671818
• LogD (pH = 7.4): 3.702122
• Log P: 3.7042193
• Molar Refractivity: 119.648 cm^3
• Polarizability: 43.990604 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.3
• LOG S: -5.51
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 8