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

• ChemBase ID: 612494
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c12c(CN(C2)c2nnc(cc2)C(C)C)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C14H19N5O/c1-10(2)12-3-4-14(17-16-12)18-8-11-7-15-19(5-6-20)13(11)9-18/h3-4,7,10,20H,5-6,8-9H2,1-2H3
• InChIKey: PFDYANUAXAQKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.9716309
• LogD (pH = 7.4): 0.98646426
• Log P: 0.9866567
• Molar Refractivity: 90.5398 cm^3
• Polarizability: 28.7169 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.394797
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.17
• LOG S: -2.36
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1