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

• ChemBase ID: 497092
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H21N5OS/c24-17(7-3-4-14-12-19-20-13-14)22-8-10-23(11-9-22)18-21-15-5-1-2-6-16(15)25-18/h1-2,5-6,12-13H,3-4,7-11H2,(H,19,20)
• InChIKey: ZWBKCHOKPLSBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.006844
• LogD (pH = 7.4): 3.0074332
• Log P: 3.0074408
• Molar Refractivity: 98.9632 cm^3
• Polarizability: 38.361855 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.47
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5