4-{2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1,3-thiazole

• ChemBase ID: 506690
• Molecular Formular: C23H22N4S
• Molecular Mass: 386.51258
• Monoisotopic Mass: 386.15651772
• SMILES: c12c(n[nH]c1CCN(C2)CCc1ncsc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]c2c1CN(CC2)CCc1cscn1
• InChI: InChI=1S/C23H22N4S/c1-2-4-17(5-3-1)18-6-8-19(9-7-18)23-21-14-27(13-11-22(21)25-26-23)12-10-20-15-28-16-24-20/h1-9,15-16H,10-14H2,(H,25,26)
• InChIKey: GHZAXMBJFGADSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1,3-thiazole
• IUPAC Traditional name: 4-{2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1,3-thiazole
• Synonyms: 3-biphenyl-4-yl-5-[2-(1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7070943
• LogD (pH = 7.4): 3.4815497
• Log P: 4.3320665
• Molar Refractivity: 115.4842 cm^3
• Polarizability: 46.326145 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -4.35
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5