3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 856859
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)N2CC(c3n[nH]cc3)CCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N4O2/c22-16-13(9-11-3-1-5-14(11)19-16)17(23)21-8-2-4-12(10-21)15-6-7-18-20-15/h6-7,9,12H,1-5,8,10H2,(H,18,20)(H,19,22)
• InChIKey: GXPQGYTXGHQAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 3-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60981953
• LogD (pH = 7.4): 0.6098025
• Log P: 0.60990876
• Molar Refractivity: 88.4792 cm^3
• Polarizability: 32.683403 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.24
• LOG S: -2.99
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2