1-(3-chloro-4-fluorophenyl)-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine

• ChemBase ID: 417336
• Molecular Formular: C16H17ClFN5S
• Molecular Mass: 365.8560832
• Monoisotopic Mass: 365.08772247
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: Fc1ccc(cc1Cl)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H17ClFN5S/c1-10-14-15(21(2)20-10)19-16(24-14)23-7-5-22(6-8-23)11-3-4-13(18)12(17)9-11/h3-4,9H,5-8H2,1-2H3
• InChIKey: XDOAVCGPRKTRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• Synonyms: 5-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9608922
• LogD (pH = 7.4): 3.9609938
• Log P: 3.9609952
• Molar Refractivity: 106.2974 cm^3
• Polarizability: 35.431324 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.25
• LOG S: -4.64
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2