3-[4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1,2-benzothiazole

• ChemBase ID: 586416
• Molecular Formular: C21H19N5OS
• Molecular Mass: 389.47346
• Monoisotopic Mass: 389.13103125
• SMILES: c1(C(=O)N2CCN(c3nsc4c3cccc4)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C21H19N5OS/c27-21(17-14-22-23-19(17)15-6-2-1-3-7-15)26-12-10-25(11-13-26)20-16-8-4-5-9-18(16)28-24-20/h1-9,14H,10-13H2,(H,22,23)
• InChIKey: IKMFFBWRVBQGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• IUPAC Traditional name: 3-[4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• Synonyms: 3-{4-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}-1,2-benzisothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.798856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.005728
• LogD (pH = 7.4): 4.0062113
• Log P: 4.0063915
• Molar Refractivity: 112.4188 cm^3
• Polarizability: 43.587708 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.81
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3