2-methyl-5-(1H-pyrazol-3-yl)-1,3-benzothiazole

• ChemBase ID: 729693
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: n1c(sc2c1cc(c1n[nH]cc1)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)c1n[nH]cc1
• InChI: InChI=1S/C11H9N3S/c1-7-13-10-6-8(2-3-11(10)15-7)9-4-5-12-14-9/h2-6H,1H3,(H,12,14)
• InChIKey: CZXCORXCFFLVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(1H-pyrazol-3-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-(1H-pyrazol-3-yl)-1,3-benzothiazole
• Synonyms: 2-methyl-5-(1H-pyrazol-3-yl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.773228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.572886
• LogD (pH = 7.4): 2.5737846
• Log P: 2.5737963
• Molar Refractivity: 60.021 cm^3
• Polarizability: 25.17525 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: 2.78
• LOG S: -3.14
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1