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

• ChemBase ID: 425596
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(c3c(o1)ccc(c3)C)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-3-5-18-17(9-13)14(2)19(26-18)12-22-7-8-23-16(11-22)10-15(21-23)4-6-20(24)25/h3,5,9-10H,4,6-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: KOZJAKPQSCBNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6731896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29369164
• LogD (pH = 7.4): -0.26836985
• Log P: 0.2974889
• Molar Refractivity: 110.311 cm^3
• Polarizability: 38.742275 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -5.73
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5