(2R)-2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase ID: 352250
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@@H]1NCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)[C@H]1CCCN1
• InChI: InChI=1S/C21H22N4O/c26-21(19-9-4-11-22-19)25-12-10-18-17(13-25)20(24-23-18)16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,19,22H,4,9-13H2,(H,23,24)/t19-/m1/s1
• InChIKey: MPRWZOWPKRXWNW-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC Traditional name: (2R)-2-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine
• Synonyms: 3-(1-naphthyl)-5-[(2R)-pyrrolidin-2-ylcarbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.88133967
• LogD (pH = 7.4): -0.032191362
• Log P: 2.3256657
• Molar Refractivity: 102.4918 cm^3
• Polarizability: 41.673668 Å^3
• Polar Surface Area: 61.02 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: 2.63
• LOG S: -3.97
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2