2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 685362
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c12=NCCn1c(CC(=O)N1CCC(c3cc(n[nH]3)C(C)C)CC1)cs2
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)Cc1csc2=NCCn12)C
• InChI: InChI=1S/C18H25N5OS/c1-12(2)15-10-16(21-20-15)13-3-6-22(7-4-13)17(24)9-14-11-25-18-19-5-8-23(14)18/h10-13H,3-9H2,1-2H3,(H,20,21)
• InChIKey: UXIOWIAZOZTBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 3-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74973106
• LogD (pH = 7.4): 1.3650953
• Log P: 1.3829479
• Molar Refractivity: 102.9015 cm^3
• Polarizability: 38.419563 Å^3
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.39
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 4