3-{5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 719726
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(cc3c(c1)CCC3)OCC)CC2
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-2-27-20-11-16-5-3-4-15(16)10-17(20)13-23-8-9-24-19(14-23)12-18(22-24)6-7-21(25)26/h10-12H,2-9,13-14H2,1H3,(H,25,26)
• InChIKey: GQYNKSPXXUCVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.768584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74520063
• LogD (pH = 7.4): -0.25682002
• Log P: 0.8029798
• Molar Refractivity: 115.603 cm^3
• Polarizability: 39.845367 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -6.01
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7