4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 714516
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C15H17N5O2S/c21-14(13-11-19-6-8-23-15(19)17-13)18-4-2-7-22-12(9-18)10-20-5-1-3-16-20/h1,3,5-6,8,11-12H,2,4,7,9-10H2
• InChIKey: OROPDFHTBJJQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6077401
• LogD (pH = 7.4): 0.6078988
• Log P: 0.6079008
• Molar Refractivity: 108.6147 cm^3
• Polarizability: 32.32175 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -2.38
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 3