4-{1H-pyrrolo[2,3-b]pyridin-4-yl}furo[3,2-c]pyridine

• ChemBase ID: 694278
• Molecular Formular: C14H9N3O
• Molecular Mass: 235.24076
• Monoisotopic Mass: 235.07456192
• SMILES: c1(c2c(occ2)ccn1)c1c2c([nH]cc2)ncc1
• Canonical SMILES: c1cc2occc2c(n1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C14H9N3O/c1-5-16-14-10(2-6-17-14)9(1)13-11-4-8-18-12(11)3-7-15-13/h1-8H,(H,16,17)
• InChIKey: TYECCAYWGIUJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-pyrrolo[2,3-b]pyridin-4-yl}furo[3,2-c]pyridine
• IUPAC Traditional name: 4-{1H-pyrrolo[2,3-b]pyridin-4-yl}furo[3,2-c]pyridine
• Synonyms: 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)furo[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.190219
• LogD (pH = 7.4): 2.1962466
• Log P: 2.196324
• Molar Refractivity: 66.3886 cm^3
• Polarizability: 28.515179 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.41
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1