1-(4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)ethan-1-one

• ChemBase ID: 520785
• Molecular Formular: C21H17N3OS
• Molecular Mass: 359.44418
• Monoisotopic Mass: 359.10923318
• SMILES: n1n(ccc1c1cc(c2ccc(C(=O)C)cc2)ccc1)Cc1ncsc1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1cccc(c1)c1ccn(n1)Cc1cscn1
• InChI: InChI=1S/C21H17N3OS/c1-15(25)16-5-7-17(8-6-16)18-3-2-4-19(11-18)21-9-10-24(23-21)12-20-13-26-14-22-20/h2-11,13-14H,12H2,1H3
• InChIKey: LCFIAAHGHJINFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl}phenyl)ethanone
• Synonyms: 1-{3'-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]-4-biphenylyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.086676
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.103553
• LogD (pH = 7.4): 4.1037893
• Log P: 4.103792
• Molar Refractivity: 114.5634 cm^3
• Polarizability: 41.93973 Å^3
• Polar Surface Area: 47.78 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: 3.79
• LOG S: -5.06
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 5