3-(2-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 655034
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c12c(n[nH]c1CCN(C(=O)CC1NC(=O)c3c1cccc3)C2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)Cc1ccccc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c28-22(13-20-16-8-4-5-9-17(16)23(29)24-20)27-11-10-19-18(14-27)21(26-25-19)12-15-6-2-1-3-7-15/h1-9,20H,10-14H2,(H,24,29)(H,25,26)
• InChIKey: JSBTWBXYFHLOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-(2-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-[2-(3-benzyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9392221
• LogD (pH = 7.4): 1.9395136
• Log P: 1.9395174
• Molar Refractivity: 111.5684 cm^3
• Polarizability: 41.70716 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: 1.63
• LOG S: -3.41
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4