2-{[5-(propane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,3-dihydro-1H-isoindole

• ChemBase ID: 684506
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2Cc3c(C2)cccc3)CC1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N1CCn2c(C1)cc(n2)CN1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H24N4O2S/c1-14(2)25(23,24)21-7-8-22-18(13-21)9-17(19-22)12-20-10-15-5-3-4-6-16(15)11-20/h3-6,9,14H,7-8,10-13H2,1-2H3
• InChIKey: FYUORYFUSBZIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(propane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-{[5-(propane-2-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,3-dihydroisoindole
• Synonyms: 2-(1,3-dihydro-2H-isoindol-2-ylmethyl)-5-(isopropylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71106017
• LogD (pH = 7.4): 1.3691006
• Log P: 1.3892424
• Molar Refractivity: 109.8875 cm^3
• Polarizability: 38.67364 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -1.58
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3