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

• ChemBase ID: 413612
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2cc([nH]n2)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)c2n[nH]c(c2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N5O2/c24-8-7-19-16-9-14(13-5-6-20-18(13)21-16)11-1-3-12(4-2-11)15-10-17(25)23-22-15/h1-6,9-10,24H,7-8H2,(H2,19,20,21)(H2,22,23,25)
• InChIKey: SJEZGJYYOAVRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-(4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-2H-pyrazol-3-ol
• Synonyms: 3-(4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-pyrazol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7694373
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.0200377
• LogD (pH = 7.4): 0.76929975
• Log P: 0.99859726
• Molar Refractivity: 96.5618 cm^3
• Polarizability: 38.753933 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 5
• Log P: 2.26
• LOG S: -3.58
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 5