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

• ChemBase ID: 638851
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2c(SC)cccc2)ncc1
• Canonical SMILES: CSc1ccccc1c1nccn1Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H22N4S/c1-5-22-14(3)16(13(2)20-22)12-21-11-10-19-18(21)15-8-6-7-9-17(15)23-4/h6-11H,5,12H2,1-4H3
• InChIKey: YXTQOPACHZLQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.076243
• LogD (pH = 7.4): 3.557412
• Log P: 3.571512
• Molar Refractivity: 119.7758 cm^3
• Polarizability: 37.60111 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.36
• LOG S: -4.45
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5