3-[ethyl({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 753307
• Molecular Formular: C16H20FN3O2S
• Molecular Mass: 337.4123032
• Monoisotopic Mass: 337.12602612
• SMILES: S1(=O)(=O)CC(N(Cc2cn(nc2)c2c(F)cccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C16H20FN3O2S/c1-2-19(14-7-8-23(21,22)12-14)10-13-9-18-20(11-13)16-6-4-3-5-15(16)17/h3-6,9,11,14H,2,7-8,10,12H2,1H3
• InChIKey: KQLZSVAGHZXFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl({[1-(2-fluorophenyl)pyrazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4276538
• LogD (pH = 7.4): 1.2477678
• Log P: 1.2800546
• Molar Refractivity: 88.4784 cm^3
• Polarizability: 34.94164 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -2.16
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5