3-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 824957
• Molecular Formular: C14H13N5O2S2
• Molecular Mass: 347.41532
• Monoisotopic Mass: 347.05106668
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2[nH]c(=O)[nH]n2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H13N5O2S2/c20-13(8-7-23-12(15-8)10-4-2-6-22-10)19-5-1-3-9(19)11-16-14(21)18-17-11/h2,4,6-7,9H,1,3,5H2,(H2,16,17,18,21)
• InChIKey: GHIKWRMRDJPTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2-pyrrolidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.376088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.87649
• LogD (pH = 7.4): 1.8368387
• Log P: 1.877024
• Molar Refractivity: 95.6505 cm^3
• Polarizability: 32.7071 Å^3
• Polar Surface Area: 86.69 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: -0.69
• LOG S: -2.45
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3