4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazole

• ChemBase ID: 577043
• Molecular Formular: C20H24N4S
• Molecular Mass: 352.49636
• Monoisotopic Mass: 352.17216779
• SMILES: c1(c2c(ncn2CCSC(C)C)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(CCSC(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C20H24N4S/c1-4-10-24-14-18(13-22-24)20-19(17-8-6-5-7-9-17)21-15-23(20)11-12-25-16(2)3/h4-9,13-16H,1,10-12H2,2-3H3
• InChIKey: JPIXBKNJBFAANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 1-[2-(isopropylsulfanyl)ethyl]-4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazole
• Synonyms: 1-allyl-4-{1-[2-(isopropylthio)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.1452 cm^3
• Polarizability: 43.444283 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.060529
• LogD (pH = 7.4): 4.19399
• Log P: 4.19606

供应商提供(Chembridge)

• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8
• H Acceptors: 2
• H Donor: 0
• Log P: 5.45
• LOG S: -6.42