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

• ChemBase ID: 423335
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc(c3ncccc3)ccc1)CC2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-21(27)8-7-18-13-19-15-24(10-11-25(19)23-18)14-16-4-3-5-17(12-16)20-6-1-2-9-22-20/h1-6,9,12-13H,7-8,10-11,14-15H2,(H,26,27)
• InChIKey: GHEAPDAZJUDHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6951299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06457197
• LogD (pH = 7.4): -0.4396598
• Log P: -0.061941944
• Molar Refractivity: 114.1173 cm^3
• Polarizability: 40.896545 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -4.97
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6