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

• ChemBase ID: 704820
• Molecular Formular: C17H14N4S2
• Molecular Mass: 338.44986
• Monoisotopic Mass: 338.06598847
• SMILES: n1n(Cc2nc(cs2)C)ccc1c1cc(c2nccs2)ccc1
• Canonical SMILES: Cc1csc(n1)Cn1ccc(n1)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C17H14N4S2/c1-12-11-23-16(19-12)10-21-7-5-15(20-21)13-3-2-4-14(9-13)17-18-6-8-22-17/h2-9,11H,10H2,1H3
• InChIKey: ZNXASVRBGVXIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)-1,3-thiazole
• IUPAC Traditional name: 4-methyl-2-({3-[3-(1,3-thiazol-2-yl)phenyl]pyrazol-1-yl}methyl)-1,3-thiazole
• Synonyms: 4-methyl-2-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)-1,3-thiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -4.58

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7043061
• LogD (pH = 7.4): 3.7055314
• Log P: 3.705547
• Molar Refractivity: 113.7751 cm^3
• Polarizability: 37.016857 Å^3
• Polar Surface Area: 43.6 Å^2