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

• ChemBase ID: 501695
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c12c(n[nH]c2)CCN(C(=O)CCN2C(=O)CCCCC2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CCN1CCCCCC1=O
• InChI: InChI=1S/C15H22N4O2/c20-14-4-2-1-3-7-18(14)9-6-15(21)19-8-5-13-12(11-19)10-16-17-13/h10H,1-9,11H2,(H,16,17)
• InChIKey: MBHFAQWQPRMFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.01307575
• LogD (pH = 7.4): -0.013022235
• Log P: -0.013021303
• Molar Refractivity: 79.788 cm^3
• Polarizability: 30.220358 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.78
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3