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

• ChemBase ID: 555686
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(c2c(C(=O)NCCC)cccc2)c2c([nH]cc2)ncc1
• Canonical SMILES: CCCNC(=O)c1ccccc1c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C17H17N3O/c1-2-9-20-17(21)15-6-4-3-5-12(15)13-7-10-18-16-14(13)8-11-19-16/h3-8,10-11H,2,9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: RGXSMNMMSXUKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988802
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8057892
• LogD (pH = 7.4): 2.822452
• Log P: 2.8226695
• Molar Refractivity: 83.3241 cm^3
• Polarizability: 33.338333 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -3.88
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4