2-{5-[4-(trifluoromethyl)pyridin-2-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 317027
• Molecular Formular: C13H13F3N4O
• Molecular Mass: 298.2637296
• Monoisotopic Mass: 298.10414572
• SMILES: c12c(CN(C2)c2cc(C(F)(F)F)ccn2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O/c14-13(15,16)10-1-2-17-12(5-10)19-7-9-6-18-20(3-4-21)11(9)8-19/h1-2,5-6,21H,3-4,7-8H2
• InChIKey: QIDVOWZZUQADJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8901609
• LogD (pH = 7.4): 1.4528692
• Log P: 1.4693829
• Molar Refractivity: 82.8573 cm^3
• Polarizability: 25.38428 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.17
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3