2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 717752
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H22N4O2/c24-18(22-10-3-5-15(13-22)17-7-9-20-21-17)8-11-23-12-14-4-1-2-6-16(14)19(23)25/h1-2,4,6-7,9,15H,3,5,8,10-13H2,(H,20,21)
• InChIKey: QYPRGYWDZOJEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-oxo-3-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propyl}-3H-isoindol-1-one
• Synonyms: 2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.541193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83668876
• LogD (pH = 7.4): 0.8368461
• Log P: 0.83684844
• Molar Refractivity: 96.2127 cm^3
• Polarizability: 35.891895 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -2.28
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4