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

• ChemBase ID: 537527
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: S1(=O)(=O)CC(N(Cc2c(n[nH]c2)C2CCCCC2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H27N3O2S/c1-2-19(15-8-9-22(20,21)12-15)11-14-10-17-18-16(14)13-6-4-3-5-7-13/h10,13,15H,2-9,11-12H2,1H3,(H,17,18)
• InChIKey: WGNWDPMXJLEMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-cyclohexyl-1H-pyrazol-4-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(3-cyclohexyl-1H-pyrazol-4-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-N-ethyltetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6412288
• LogD (pH = 7.4): 1.5582918
• Log P: 1.6005906
• Molar Refractivity: 89.3814 cm^3
• Polarizability: 35.241737 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -2.11
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5