2-[3-(1H-pyrazol-5-yl)phenyl]-1,3-thiazole

• ChemBase ID: 699072
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: c1(nccs1)c1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: c1csc(n1)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C12H9N3S/c1-2-9(11-4-5-14-15-11)8-10(3-1)12-13-6-7-16-12/h1-8H,(H,14,15)
• InChIKey: HCZMEGAWZHLEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-pyrazol-5-yl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 2-[3-(2H-pyrazol-3-yl)phenyl]-1,3-thiazole
• Synonyms: 2-[3-(1H-pyrazol-5-yl)phenyl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.949537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.527557
• LogD (pH = 7.4): 2.528199
• Log P: 2.5282192
• Molar Refractivity: 75.0691 cm^3
• Polarizability: 26.152298 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.78
• LOG S: -3.23
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2