5-phenyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 455854
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: n12c(nc(cc1NCCSc1ncn[nH]1)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1cc(NCCSc2ncn[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C16H15N7S/c1-2-4-12(5-3-1)13-10-15(23-14(21-13)6-7-20-23)17-8-9-24-16-18-11-19-22-16/h1-7,10-11,17H,8-9H2,(H,18,19,22)
• InChIKey: JZCKVGORXXHXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-phenyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-phenyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7150228
• LogD (pH = 7.4): 2.4333086
• Log P: 2.7202845
• Molar Refractivity: 107.3708 cm^3
• Polarizability: 36.743694 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.85
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6