1-(benzenesulfonyl)-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 789299
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n12c(nc(cc1N1CCN(S(=O)(=O)c3ccccc3)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)N1CCN(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-14-13-18(23-17(19-14)12-15(2)20-23)21-8-10-22(11-9-21)26(24,25)16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: WQWXORSIZOOORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 2,5-dimethyl-7-[4-(phenylsulfonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7962477
• LogD (pH = 7.4): 1.7966219
• Log P: 1.7966267
• Molar Refractivity: 110.7098 cm^3
• Polarizability: 38.571354 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.81
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2