2-(5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 597081
• Molecular Formular: C13H13N5O2S
• Molecular Mass: 303.33962
• Monoisotopic Mass: 303.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C13H13N5O2S/c19-3-1-18-11-8-17(6-9(11)5-14-18)12(20)10-7-16-2-4-21-13(16)15-10/h2,4-5,7,19H,1,3,6,8H2
• InChIKey: CMJASTHTLHJWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• Synonyms: 2-[5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38952956
• LogD (pH = 7.4): -0.38944796
• Log P: -0.3894469
• Molar Refractivity: 100.2526 cm^3
• Polarizability: 28.520586 Å^3
• Polar Surface Area: 75.66 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: -0.38
• LOG S: -2.4
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 3