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

• ChemBase ID: 368383
• Molecular Formular: C17H17FN4OS
• Molecular Mass: 344.4064832
• Monoisotopic Mass: 344.1107104
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCCNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C17H17FN4OS/c18-14-5-3-13(4-6-14)12-24-10-2-8-20-17(23)15-11-16-19-7-1-9-22(16)21-15/h1,3-7,9,11H,2,8,10,12H2,(H,20,23)
• InChIKey: YJACAPFNRJDTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8847723
• LogD (pH = 7.4): 2.8847725
• Log P: 2.8847728
• Molar Refractivity: 104.0922 cm^3
• Polarizability: 34.9336 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.25
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 7