3-hydroxy-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 443595
• Molecular Formular: C14H13F3N4O2S
• Molecular Mass: 358.3388296
• Monoisotopic Mass: 358.07113134
• SMILES: c1(sc(NC(=O)N2CC(CC2)(c2ccccc2)O)nn1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O2S/c15-14(16,17)10-19-20-11(24-10)18-12(22)21-7-6-13(23,8-21)9-4-2-1-3-5-9/h1-5,23H,6-8H2,(H,18,20,22)
• InChIKey: PYVDRCSGZKUSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-hydroxy-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• Synonyms: 3-hydroxy-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.165489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.945785
• LogD (pH = 7.4): 1.9450865
• Log P: 1.9457939
• Molar Refractivity: 83.0076 cm^3
• Polarizability: 29.690302 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2