6-chloro-2-(1H-pyrazol-3-yl)-1,3-benzothiazole

• ChemBase ID: 642832
• Molecular Formular: C10H6ClN3S
• Molecular Mass: 235.69274
• Monoisotopic Mass: 234.99709589
• SMILES: c1(nc2c(s1)cc(cc2)Cl)c1n[nH]cc1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)c1n[nH]cc1
• InChI: InChI=1S/C10H6ClN3S/c11-6-1-2-7-9(5-6)15-10(13-7)8-3-4-12-14-8/h1-5H,(H,12,14)
• InChIKey: GKAOHFFLLFZOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(1H-pyrazol-3-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-chloro-2-(1H-pyrazol-3-yl)-1,3-benzothiazole
• Synonyms: 6-chloro-2-(1H-pyrazol-3-yl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.624271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.432304
• LogD (pH = 7.4): 3.432295
• Log P: 3.432321
• Molar Refractivity: 70.3505 cm^3
• Polarizability: 24.59198 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.39
• LOG S: -3.81
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1