3-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1,2-benzothiazole

• ChemBase ID: 349300
• Molecular Formular: C19H20N6S
• Molecular Mass: 364.4673
• Monoisotopic Mass: 364.14701567
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(c2nsc3c2cccc3)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C19H20N6S/c1-2-14-13-18(25-17(21-14)7-8-20-25)23-9-11-24(12-10-23)19-15-5-3-4-6-16(15)26-22-19/h3-8,13H,2,9-12H2,1H3
• InChIKey: PCOIPETYTGTSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1,2-benzothiazole
• IUPAC Traditional name: 3-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1,2-benzothiazole
• Synonyms: 7-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]-5-ethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.079426
• LogD (pH = 7.4): 4.0800986
• Log P: 4.080107
• Molar Refractivity: 115.7113 cm^3
• Polarizability: 39.778435 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -5.73
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 3