3-(2-fluorophenyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 661970
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: s1c(NC(=O)N2CC(c3c(F)cccc3)CC2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)N1CCC(C1)c1ccccc1F)C
• InChI: InChI=1S/C18H23FN4OS/c1-3-6-12(2)16-21-22-17(25-16)20-18(24)23-10-9-13(11-23)14-7-4-5-8-15(14)19/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3,(H,20,22,24)
• InChIKey: AXUCKWYUAAFTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.294645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.087052
• LogD (pH = 7.4): 4.0865335
• Log P: 4.087059
• Molar Refractivity: 99.3637 cm^3
• Polarizability: 36.497826 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -5.32
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5