N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 335623
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c12nc(cn1ccs2)C(NC(=O)CCc1nn2c(c1)CNCC2)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H20N6OS/c1-11(14-10-21-6-7-24-16(21)19-14)18-15(23)3-2-12-8-13-9-17-4-5-22(13)20-12/h6-8,10-11,17H,2-5,9H2,1H3,(H,18,23)
• InChIKey: OINOZTSYWCKMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3350115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8453516
• LogD (pH = 7.4): -0.163012
• Log P: 0.27561143
• Molar Refractivity: 114.3603 cm^3
• Polarizability: 35.065105 Å^3
• Polar Surface Area: 76.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -2.03
• Polar Surface Area: 76.25 Å^2
• Rotatable Bonds: 5