3-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)pyridine

• ChemBase ID: 531657
• Molecular Formular: C18H14N4S
• Molecular Mass: 318.39556
• Monoisotopic Mass: 318.09391747
• SMILES: n1n(ccc1c1cc(c2nccs2)ccc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cn1ccc(n1)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C18H14N4S/c1-4-15(11-16(5-1)18-20-8-10-23-18)17-6-9-22(21-17)13-14-3-2-7-19-12-14/h1-12H,13H2
• InChIKey: ORQIDSQOFHYXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4811301
• LogD (pH = 7.4): 3.6223156
• Log P: 3.6245453
• Molar Refractivity: 112.4913 cm^3
• Polarizability: 36.62288 Å^3
• Polar Surface Area: 43.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -2.84
• Polar Surface Area: 43.6 Å^2