3-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 854040
• Molecular Formular: C17H17ClN4O2S
• Molecular Mass: 376.86048
• Monoisotopic Mass: 376.07607448
• SMILES: c1(c2n(cnc2c2ccccc2)C2CS(=O)(=O)CC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)c1c(ncn1C1CCS(=O)(=O)C1)c1ccccc1)Cl
• InChI: InChI=1S/C17H17ClN4O2S/c1-21-9-14(18)16(20-21)17-15(12-5-3-2-4-6-12)19-11-22(17)13-7-8-25(23,24)10-13/h2-6,9,11,13H,7-8,10H2,1H3
• InChIKey: YFFNEAFOYFTJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(4-chloro-1-methylpyrazol-3-yl)-4-phenylimidazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-chloro-3-[1-(1,1-dioxidotetrahydro-3-thienyl)-4-phenyl-1H-imidazol-5-yl]-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8400677
• LogD (pH = 7.4): 1.8761092
• Log P: 1.8765928
• Molar Refractivity: 107.5746 cm^3
• Polarizability: 40.325138 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.95
• LOG S: -2.75
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 3