3-[({5-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]furan-2-yl}methyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 650587
• Molecular Formular: C16H18F3N3O3S
• Molecular Mass: 389.3926296
• Monoisotopic Mass: 389.10209711
• SMILES: S1(=O)(=O)C=CC(C1)NCc1oc(c2nn(cc2)CCCC(F)(F)F)cc1
• Canonical SMILES: FC(CCCn1ccc(n1)c1ccc(o1)CNC1C=CS(=O)(=O)C1)(F)F
• InChI: InChI=1S/C16H18F3N3O3S/c17-16(18,19)6-1-7-22-8-4-14(21-22)15-3-2-13(25-15)10-20-12-5-9-26(23,24)11-12/h2-5,8-9,12,20H,1,6-7,10-11H2
• InChIKey: GJZXECBJYAYETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({5-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]furan-2-yl}methyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[({5-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]furan-2-yl}methyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: (1,1-dioxido-2,3-dihydro-3-thienyl)({5-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]-2-furyl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7253987
• LogD (pH = 7.4): 1.5503064
• Log P: 1.5830871
• Molar Refractivity: 100.36 cm^3
• Polarizability: 35.4922 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -1.83
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 7