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

• ChemBase ID: 342691
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nccnc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C19H19N5O/c25-18(7-6-15-12-20-9-10-21-15)24-11-8-17-16(13-24)19(23-22-17)14-4-2-1-3-5-14/h1-5,9-10,12H,6-8,11,13H2,(H,22,23)
• InChIKey: LYWDDFLCTPPKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 3-phenyl-5-[3-(2-pyrazinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92736685
• LogD (pH = 7.4): 0.92746305
• Log P: 0.92746437
• Molar Refractivity: 95.2063 cm^3
• Polarizability: 37.412296 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -4.02
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4