1-[3-(furan-2-yl)-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: 448200
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1nc2n(c1)ccs2)c1occc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccco1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H15N5O2S/c23-15(8-11-9-22-5-7-25-17(22)18-11)21-4-3-13-12(10-21)16(20-19-13)14-2-1-6-24-14/h1-2,5-7,9H,3-4,8,10H2,(H,19,20)
• InChIKey: TYFCKVFOHFQFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)-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-(furan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: 3-(2-furyl)-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: 11.78044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2968717
• LogD (pH = 7.4): 1.3102355
• Log P: 1.3104265
• Molar Refractivity: 104.8162 cm^3
• Polarizability: 35.907627 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.15
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 3