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

• ChemBase ID: 509758
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(c2c3c([nH]cc3)ncc2)cc(C(=O)N)ccc1C
• Canonical SMILES: NC(=O)c1ccc(c(c1)c1ccnc2c1cc[nH]2)C
• InChI: InChI=1S/C15H13N3O/c1-9-2-3-10(14(16)19)8-13(9)11-4-6-17-15-12(11)5-7-18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
• InChIKey: KXAZJZRPBPMQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1945834
• LogD (pH = 7.4): 2.2325737
• Log P: 2.2330844
• Molar Refractivity: 74.196 cm^3
• Polarizability: 29.559118 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: 2.67
• LOG S: -3.31
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2