2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1,3-thiazole

• ChemBase ID: 519068
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: c1(c(n2nccc2)cc(cc1)C)c1nccs1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1nccs1
• InChI: InChI=1S/C13H11N3S/c1-10-3-4-11(13-14-6-8-17-13)12(9-10)16-7-2-5-15-16/h2-9H,1H3
• InChIKey: LWIXWPPRZZGAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 2-[4-methyl-2-(pyrazol-1-yl)phenyl]-1,3-thiazole
• Synonyms: 2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.255598
• LogD (pH = 7.4): 3.256043
• Log P: 3.2560487
• Molar Refractivity: 79.7709 cm^3
• Polarizability: 27.23323 Å^3
• Polar Surface Area: 30.71 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: 4.02
• LOG S: -4.39
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2