2-{3-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl}-1,3-thiazole

• ChemBase ID: 377391
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: n1c(ccn1CCOC)c1cc(c2nccs2)ccc1
• Canonical SMILES: COCCn1ccc(n1)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C15H15N3OS/c1-19-9-8-18-7-5-14(17-18)12-3-2-4-13(11-12)15-16-6-10-20-15/h2-7,10-11H,8-9H2,1H3
• InChIKey: LLSYWZMHPBJCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0701628
• LogD (pH = 7.4): 3.0707614
• Log P: 3.070769
• Molar Refractivity: 101.0791 cm^3
• Polarizability: 32.27852 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -3.61
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5