4-ethyl-3,5-dimethyl-1-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-pyrazole

• ChemBase ID: 351037
• Molecular Formular: C21H28N4S
• Molecular Mass: 368.53882
• Monoisotopic Mass: 368.20346792
• SMILES: n1(nc(c(c1C)CC)C)CCn1c(c(nc1)c1ccccc1)CCSC
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CCn1nc(c(c1C)CC)C
• InChI: InChI=1S/C21H28N4S/c1-5-19-16(2)23-25(17(19)3)13-12-24-15-22-21(20(24)11-14-26-4)18-9-7-6-8-10-18/h6-10,15H,5,11-14H2,1-4H3
• InChIKey: BIABTKIUYMVIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3,5-dimethyl-1-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-pyrazole
• IUPAC Traditional name: 4-ethyl-3,5-dimethyl-1-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)pyrazole
• Synonyms: 4-ethyl-3,5-dimethyl-1-(2-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.899072
• LogD (pH = 7.4): 4.460636
• Log P: 4.4810195
• Molar Refractivity: 123.2879 cm^3
• Polarizability: 43.69299 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.57
• LOG S: -4.93
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8