2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide

• ChemBase ID: 528952
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1nn2c(c1)CNCC2)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N5O2/c1-2-17(23-12-13-5-3-4-6-16(13)19(23)26)18(25)21-10-14-9-15-11-20-7-8-24(15)22-14/h3-6,9,17,20H,2,7-8,10-12H2,1H3,(H,21,25)
• InChIKey: XSSIPTWOMKUOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• IUPAC Traditional name: 2-(1-oxo-3H-isoindol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• Synonyms: 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5458378
• LogD (pH = 7.4): 0.122489035
• Log P: 0.549099
• Molar Refractivity: 109.4561 cm^3
• Polarizability: 37.336777 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.99
• LOG S: -2.24
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5