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

• ChemBase ID: 339367
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c23-7-6-22-16-11-21(10-14(16)9-19-22)18(24)15-12-25-17(20-15)8-13-4-2-1-3-5-13/h1-5,9,12,23H,6-8,10-11H2
• InChIKey: BRYLJLIBTVYOTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-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): 1.4066932
• LogD (pH = 7.4): 1.4067448
• Log P: 1.4067454
• Molar Refractivity: 107.1692 cm^3
• Polarizability: 35.914764 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -2.87
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5