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

• ChemBase ID: 551406
• Molecular Formular: C11H12ClN5O
• Molecular Mass: 265.69888
• Monoisotopic Mass: 265.07303771
• SMILES: c12c(CN(c3ncc(cn3)Cl)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncc(cn1)Cl
• InChI: InChI=1S/C11H12ClN5O/c12-9-4-13-11(14-5-9)16-6-8-3-15-17(1-2-18)10(8)7-16/h3-5,18H,1-2,6-7H2
• InChIKey: DKEXBOPMOJTSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(5-chloropyrimidin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(5-chloropyrimidin-2-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(5-chloropyrimidin-2-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5739146
• LogD (pH = 7.4): 0.57406765
• Log P: 0.5740696
• Molar Refractivity: 80.1421 cm^3
• Polarizability: 25.233286 Å^3
• Polar Surface Area: 67.07 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: 0.6
• LOG S: -1.65
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3