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

• ChemBase ID: 772603
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C15H20N4O/c1-2-12-3-4-14(16-7-12)10-18-9-13-8-17-19(5-6-20)15(13)11-18/h3-4,7-8,20H,2,5-6,9-11H2,1H3
• InChIKey: VOLMCBZLPHKMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7465599
• LogD (pH = 7.4): 0.8680928
• Log P: 0.8698917
• Molar Refractivity: 89.8042 cm^3
• Polarizability: 29.970715 Å^3
• Polar Surface Area: 54.18 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: -0.31
• LOG S: 0.56
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5