6-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 828001
• Molecular Formular: C12H13N7OS
• Molecular Mass: 303.34292
• Monoisotopic Mass: 303.09022907
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C12H13N7OS/c1-8-4-14-10-9(5-17-19(10)6-8)11(20)13-2-3-21-12-15-7-16-18-12/h4-7H,2-3H2,1H3,(H,13,20)(H,15,16,18)
• InChIKey: LUBIZBZKZYWIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-methyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70765144
• LogD (pH = 7.4): 0.42589775
• Log P: 0.71287733
• Molar Refractivity: 92.1758 cm^3
• Polarizability: 29.35206 Å^3
• Polar Surface Area: 100.86 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: 0.95
• LOG S: -2.22
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 5