4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide

• ChemBase ID: 403494
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C16H18N6O2S/c17-25(23,24)21-10-8-20(9-11-21)16-12-14(13-4-2-1-3-5-13)19-15-6-7-18-22(15)16/h1-7,12H,8-11H2,(H2,17,23,24)
• InChIKey: MRKXWCPGPULHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• Synonyms: 4-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418147
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.99634284
• LogD (pH = 7.4): 0.99634415
• Log P: 0.9963815
• Molar Refractivity: 104.9167 cm^3
• Polarizability: 37.947834 Å^3
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -3.02
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 2