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

• ChemBase ID: 523726
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: n1c(ccn1CCC=C)c1cc(c2nccs2)ccc1
• Canonical SMILES: C=CCCn1ccc(n1)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C16H15N3S/c1-2-3-9-19-10-7-15(18-19)13-5-4-6-14(12-13)16-17-8-11-20-16/h2,4-8,10-12H,1,3,9H2
• InChIKey: UFAGWTPOWVZSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1370444
• LogD (pH = 7.4): 4.137648
• Log P: 4.1376557
• Molar Refractivity: 103.9533 cm^3
• Polarizability: 33.22833 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.9
• LOG S: -4.58
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5