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

• ChemBase ID: 827721
• Molecular Formular: C16H24FN3O2S
• Molecular Mass: 341.4440632
• Monoisotopic Mass: 341.15732624
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(CC2)CCCF)(CC1)C
• Canonical SMILES: FCCCN1CCC(=CC1)c1cnn(c1)C1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C16H24FN3O2S/c1-16(5-10-23(21,22)13-16)20-12-15(11-18-20)14-3-8-19(9-4-14)7-2-6-17/h3,11-12H,2,4-10,13H2,1H3
• InChIKey: RKWZVPRDGNOTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3468407
• LogD (pH = 7.4): -0.027999
• Log P: 0.09988982
• Molar Refractivity: 101.0279 cm^3
• Polarizability: 34.87752 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: 0.05
• LOG S: -0.72
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4