1-(pyrrolidine-1-sulfonyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 382505
• Molecular Formular: C17H26N6O2S
• Molecular Mass: 378.49234
• Monoisotopic Mass: 378.1837951
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(S(=O)(=O)N2CCCC2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)S(=O)(=O)N2CCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H26N6O2S/c1-13-12-16(23-17(18-13)14(2)15(3)19-23)20-8-10-22(11-9-20)26(24,25)21-6-4-5-7-21/h12H,4-11H2,1-3H3
• InChIKey: ZARAGTAFOTXVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-sulfonyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-(pyrrolidine-1-sulfonyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 2,3,5-trimethyl-7-[4-(1-pyrrolidinylsulfonyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5922956
• LogD (pH = 7.4): 0.5926131
• Log P: 0.59261715
• Molar Refractivity: 111.7111 cm^3
• Polarizability: 38.964787 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.06
• LOG S: -3.22
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 1