N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 616620
• Molecular Formular: C13H14N6OS2
• Molecular Mass: 334.41986
• Monoisotopic Mass: 334.0670511
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C13H14N6OS2/c1-9-16-17-13(22-9)21-7-3-5-15-12(20)10-8-11-14-4-2-6-19(11)18-10/h2,4,6,8H,3,5,7H2,1H3,(H,15,20)
• InChIKey: LBSKDZSSMRLKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.081617
• LogD (pH = 7.4): 1.0816197
• Log P: 1.0816199
• Molar Refractivity: 98.3844 cm^3
• Polarizability: 32.201515 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.19
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 6