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

• ChemBase ID: 540911
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(N2Cc3c(C2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1Cc2c(C1)cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H23N5O/c28-22(24-12-19-11-21-13-23-8-9-27(21)25-19)16-6-3-7-20(10-16)26-14-17-4-1-2-5-18(17)15-26/h1-7,10-11,23H,8-9,12-15H2,(H,24,28)
• InChIKey: CRQDHUURDJKLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07700854
• LogD (pH = 7.4): 1.7453355
• Log P: 2.1719365
• Molar Refractivity: 121.7792 cm^3
• Polarizability: 41.319706 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.883124

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.79
• LOG S: -2.56
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4