2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(4-fluorobenzenesulfonyl)pyrrolidine

• ChemBase ID: 563487
• Molecular Formular: C16H16FN5O2S2
• Molecular Mass: 393.4589432
• Monoisotopic Mass: 393.072945
• SMILES: n12c(sc(n1)C1N(S(=O)(=O)c3ccc(cc3)F)CCC1)nnc2C1CC1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCC1c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H16FN5O2S2/c17-11-5-7-12(8-6-11)26(23,24)21-9-1-2-13(21)15-20-22-14(10-3-4-10)18-19-16(22)25-15/h5-8,10,13H,1-4,9H2
• InChIKey: VGPPNIZDRNGANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(4-fluorobenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(4-fluorobenzenesulfonyl)pyrrolidine
• Synonyms: 3-cyclopropyl-6-{1-[(4-fluorophenyl)sulfonyl]pyrrolidin-2-yl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3365827
• LogD (pH = 7.4): 2.3365846
• Log P: 2.3365846
• Molar Refractivity: 117.0588 cm^3
• Polarizability: 36.31413 Å^3
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -3.68
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 3