1-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 839759
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c12c(n[nH]c1CCN(C(=O)Cc1nc3n(c1)ccs3)C2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)Cc1ccccc1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C20H19N5OS/c26-19(11-15-12-25-8-9-27-20(25)21-15)24-7-6-17-16(13-24)18(23-22-17)10-14-4-2-1-3-5-14/h1-5,8-9,12H,6-7,10-11,13H2,(H,22,23)
• InChIKey: ORLPEMNSYATFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: 3-benzyl-5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1690063
• LogD (pH = 7.4): 2.1826375
• Log P: 2.1828141
• Molar Refractivity: 116.9745 cm^3
• Polarizability: 39.418247 Å^3
• Polar Surface Area: 66.29 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: 3.37
• LOG S: -4.82
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4