1-(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)propan-1-ol

• ChemBase ID: 426747
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: c12c([nH]cc2)nccc1c1ccc(cc1)C(O)CC
• Canonical SMILES: CCC(c1ccc(cc1)c1ccnc2c1cc[nH]2)O
• InChI: InChI=1S/C16H16N2O/c1-2-15(19)12-5-3-11(4-6-12)13-7-9-17-16-14(13)8-10-18-16/h3-10,15,19H,2H2,1H3,(H,17,18)
• InChIKey: PQQYHAZYCACTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)propan-1-ol
• IUPAC Traditional name: 1-(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)propan-1-ol
• Synonyms: 1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.99844
• LogD (pH = 7.4): 3.0402057
• Log P: 3.0407705
• Molar Refractivity: 75.8351 cm^3
• Polarizability: 31.156595 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.38
• LOG S: -3.93
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3