2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 523390
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c1(c2c3c(n(cc3)C)ncc2)cn(nc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ncc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H13N5O/c1-17-5-3-11-10(2-4-15-13(11)17)9-6-16-18(7-9)8-12(14)19/h2-7H,8H2,1H3,(H2,14,19)
• InChIKey: LXWDQZDYNXQADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.92
• LOG S: -1.85
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 81.7833 cm^3
• Polarizability: 28.38889 Å^3
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.82434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18471852
• LogD (pH = 7.4): 0.19151218
• Log P: 0.19159962