2-(4-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 557127
• Molecular Formular: C21H19F2N5S
• Molecular Mass: 411.4708664
• Monoisotopic Mass: 411.13292307
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(c3c(cc(cc3)F)F)n[nH]c2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H19F2N5S/c22-15-5-6-16(17(23)11-15)20-14(12-24-26-20)13-27-7-9-28(10-8-27)21-25-18-3-1-2-4-19(18)29-21/h1-6,11-12H,7-10,13H2,(H,24,26)
• InChIKey: BPXPFRBLLKFMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5863194
• LogD (pH = 7.4): 4.953245
• Log P: 5.100022
• Molar Refractivity: 110.5777 cm^3
• Polarizability: 43.407295 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.31
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4