4-[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-phenyl-1H-imidazol-5-yl]pyridine

• ChemBase ID: 419302
• Molecular Formular: C22H20N4S
• Molecular Mass: 372.486
• Monoisotopic Mass: 372.14086766
• SMILES: n1c(c(n(c1)CCc1nc2c(s1)CCC2)c1ccncc1)c1ccccc1
• Canonical SMILES: n1ccc(cc1)c1n(CCc2sc3c(n2)CCC3)cnc1c1ccccc1
• InChI: InChI=1S/C22H20N4S/c1-2-5-16(6-3-1)21-22(17-9-12-23-13-10-17)26(15-24-21)14-11-20-25-18-7-4-8-19(18)27-20/h1-3,5-6,9-10,12-13,15H,4,7-8,11,14H2
• InChIKey: CEUVHLHGFDFSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-phenyl-1H-imidazol-5-yl]pyridine
• IUPAC Traditional name: 4-[3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-phenylimidazol-4-yl]pyridine
• Synonyms: 2-[2-(4-phenyl-5-pyridin-4-yl-1H-imidazol-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.876415
• LogD (pH = 7.4): 4.1635933
• Log P: 4.1685677
• Molar Refractivity: 107.7734 cm^3
• Polarizability: 43.711884 Å^3
• Polar Surface Area: 43.6 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: 5.66
• LOG S: -6.75
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5