1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 864777
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nsc2c1cccc2)N1CCN(C(=O)C(n2nccc2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1nsc2c1cccc2)n1cccn1
• InChI: InChI=1S/C18H21N5OS/c1-2-15(23-9-5-8-19-23)18(24)22-12-10-21(11-13-22)17-14-6-3-4-7-16(14)25-20-17/h3-9,15H,2,10-13H2,1H3
• InChIKey: FHVYSCUQEXWBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 3-{4-[2-(1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}-1,2-benzisothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0079393
• LogD (pH = 7.4): 3.0086696
• Log P: 3.008679
• Molar Refractivity: 110.7169 cm^3
• Polarizability: 38.364258 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.67
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4