2-(1H-indol-3-yl)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 721305
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c12c([nH]nc2)CCN(C(=O)Cc2c[nH]c3c2cccc3)C1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O/c21-16(20-6-5-14-12(10-20)9-18-19-14)7-11-8-17-15-4-2-1-3-13(11)15/h1-4,8-9,17H,5-7,10H2,(H,18,19)
• InChIKey: YPXOHVCGYVEXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• Synonyms: 5-(1H-indol-3-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975599
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.109921
• LogD (pH = 7.4): 1.1100086
• Log P: 1.1100109
• Molar Refractivity: 81.6652 cm^3
• Polarizability: 31.617205 Å^3
• Polar Surface Area: 64.78 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: 2.24
• LOG S: -3.47
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2