2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(2-chlorophenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 317278
• Molecular Formular: C14H16ClN5OS
• Molecular Mass: 337.82774
• Monoisotopic Mass: 337.07640884
• SMILES: n1c(n[nH]c1SCC(=O)N1CC(c2c(Cl)cccc2)CC1)N
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C14H16ClN5OS/c15-11-4-2-1-3-10(11)9-5-6-20(7-9)12(21)8-22-14-17-13(16)18-19-14/h1-4,9H,5-8H2,(H3,16,17,18,19)
• InChIKey: GMZFUGHIYOGPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(2-chlorophenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-chlorophenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 5-({2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0688844
• LogD (pH = 7.4): 2.068877
• Log P: 2.0689154
• Molar Refractivity: 90.5583 cm^3
• Polarizability: 33.501965 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.65
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4