1-[1-benzyl-3-(morpholine-4-carbonyl)-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: 561952
• Molecular Formular: C25H26N6O3S
• Molecular Mass: 490.57734
• Monoisotopic Mass: 490.17870972
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)Cc1nc2n(c1)ccs2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C25H26N6O3S/c32-22(14-19-16-30-10-13-35-25(30)26-19)29-7-6-21-20(17-29)23(24(33)28-8-11-34-12-9-28)27-31(21)15-18-4-2-1-3-5-18/h1-5,10,13,16H,6-9,11-12,14-15,17H2
• InChIKey: PWZUWQZZBKSNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5169803
• LogD (pH = 7.4): 1.5304215
• Log P: 1.5305957
• Molar Refractivity: 155.064 cm^3
• Polarizability: 49.64243 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.23
• LOG S: -4.21
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 5