3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 369183
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(=O)NC(CC(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c2c1cccc2
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c1-2-13-12-21-23-19(13)14-7-9-24(10-8-14)18(25)11-17-15-5-3-4-6-16(15)20(26)22-17/h3-6,12,14,17H,2,7-11H2,1H3,(H,21,23)(H,22,26)
• InChIKey: DAOQCKGEUBFCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]-2-oxoethyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.589235
• LogD (pH = 7.4): 1.589371
• Log P: 1.5893728
• Molar Refractivity: 100.7272 cm^3
• Polarizability: 37.65295 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -4.87
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3