3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanoic acid

• ChemBase ID: 779479
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n12c(cc(n1)Cc1ccccc1)CN(CCC(=O)O)CC2
• Canonical SMILES: OC(=O)CCN1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O2/c20-16(21)6-7-18-8-9-19-15(12-18)11-14(17-19)10-13-4-2-1-3-5-13/h1-5,11H,6-10,12H2,(H,20,21)
• InChIKey: CZGUGXKPQXJGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2067204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8562263
• LogD (pH = 7.4): -1.2494413
• Log P: -0.8531593
• Molar Refractivity: 91.51 cm^3
• Polarizability: 30.765968 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -4.71
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5