2-{1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase ID: 498060
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c1(c2c(C(=O)N)cccc2)c2c([nH]cc2)ncc1
• Canonical SMILES: NC(=O)c1ccccc1c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C14H11N3O/c15-13(18)11-4-2-1-3-9(11)10-5-7-16-14-12(10)6-8-17-14/h1-8H,(H2,15,18)(H,16,17)
• InChIKey: NBQQKGPZHWEDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7026801
• LogD (pH = 7.4): 1.7194443
• Log P: 1.7196631
• Molar Refractivity: 69.1548 cm^3
• Polarizability: 27.798376 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.91
• LOG S: -2.56
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2