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

• ChemBase ID: 623324
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c12c(CN(c3nc4[nH]ccc4cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5O/c20-6-5-19-12-9-18(8-11(12)7-16-19)13-2-1-10-3-4-15-14(10)17-13/h1-4,7,20H,5-6,8-9H2,(H,15,17)
• InChIKey: PPCNTOYOHKKYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.14179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5814741
• LogD (pH = 7.4): 1.046393
• Log P: 1.0577585
• Molar Refractivity: 87.9227 cm^3
• Polarizability: 28.682592 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.44
• LOG S: -2.1
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3