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

• ChemBase ID: 584076
• Molecular Formular: C16H16N4S
• Molecular Mass: 296.39004
• Monoisotopic Mass: 296.10956753
• SMILES: n1c(sc2c1CCC2)CCn1c(ncc1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nccn1CCc1sc2c(n1)CCC2
• InChI: InChI=1S/C16H16N4S/c1-2-13-14(3-1)21-15(19-13)6-10-20-11-9-18-16(20)12-4-7-17-8-5-12/h4-5,7-9,11H,1-3,6,10H2
• InChIKey: OVMJSCVLIVXJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 4-[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)imidazol-2-yl]pyridine
• Synonyms: 2-[2-(2-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): 2.0120096
• LogD (pH = 7.4): 2.574263
• Log P: 2.5930357
• Molar Refractivity: 93.0971 cm^3
• Polarizability: 32.028435 Å^3
• Polar Surface Area: 43.6 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: 2.55
• LOG S: -3.54
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4