3-{4-[1-(2-phenylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 759947
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1ncc(c1)C1=CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-26(25)13-9-20(16-26)23-15-19(14-21-23)18-7-11-22(12-8-18)10-6-17-4-2-1-3-5-17/h1-5,7,14-15,20H,6,8-13,16H2
• InChIKey: LPGRMCPNVQXYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(2-phenylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-1-(2-phenylethyl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18944003
• LogD (pH = 7.4): 1.3344108
• Log P: 1.5714979
• Molar Refractivity: 116.2917 cm^3
• Polarizability: 40.982845 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: 1.07
• LOG S: -1.81
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5