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

• ChemBase ID: 782217
• Molecular Formular: C17H15N5S
• Molecular Mass: 321.3995
• Monoisotopic Mass: 321.10481651
• SMILES: n1(c(ncc1)c1ccc(n2nccc2)cc1)C(c1nccs1)C
• Canonical SMILES: CC(n1ccnc1c1ccc(cc1)n1cccn1)c1nccs1
• InChI: InChI=1S/C17H15N5S/c1-13(17-19-9-12-23-17)21-11-8-18-16(21)14-3-5-15(6-4-14)22-10-2-7-20-22/h2-13H,1H3
• InChIKey: SLFJEVODOQXEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5960732
• LogD (pH = 7.4): 3.1908195
• Log P: 3.2142372
• Molar Refractivity: 101.0147 cm^3
• Polarizability: 35.449547 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.91
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4