N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 710453
• Molecular Formular: C12H16N6OS2
• Molecular Mass: 324.42504
• Monoisotopic Mass: 324.08270116
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C12H16N6OS2/c1-8-15-16-12(21-8)20-5-3-14-11(19)10-6-9-7-13-2-4-18(9)17-10/h6,13H,2-5,7H2,1H3,(H,14,19)
• InChIKey: YZNZUMDYGAISNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7885004
• LogD (pH = 7.4): -0.2968684
• Log P: -0.07928903
• Molar Refractivity: 96.0173 cm^3
• Polarizability: 31.352674 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.79
• LOG S: -2.2
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5