3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-phenylpyrrolidin-2-one

• ChemBase ID: 536365
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12CN(C(=O)C3C(=O)NCC3c3ccccc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C1C(=O)NCC1c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-2-15-14-11-23(9-8-16(14)22-21-15)19(25)17-13(10-20-18(17)24)12-6-4-3-5-7-12/h3-7,13,17H,2,8-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KPKCHCHHMFWRKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8853842
• LogD (pH = 7.4): 0.88599694
• Log P: 0.8860072
• Molar Refractivity: 95.5477 cm^3
• Polarizability: 36.026886 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.54
• LOG S: -2.13
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3