2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 443371
• Molecular Formular: C12H16N6OS2
• Molecular Mass: 324.42504
• Monoisotopic Mass: 324.08270116
• SMILES: s1c(nnc1N)SCC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)CSc1nnc(s1)N
• InChI: InChI=1S/C12H16N6OS2/c13-11-16-17-12(21-11)20-7-10(19)18-5-1-2-8(6-18)9-3-4-14-15-9/h3-4,8H,1-2,5-7H2,(H2,13,16)(H,14,15)
• InChIKey: LTRHQHAFKVTXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 5-({2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5842168
• LogD (pH = 7.4): 0.58430463
• Log P: 0.5843058
• Molar Refractivity: 85.564 cm^3
• Polarizability: 31.331781 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.57
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4