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

• ChemBase ID: 673466
• Molecular Formular: C17H17N7O3
• Molecular Mass: 367.36198
• Monoisotopic Mass: 367.13928744
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H17N7O3/c25-15(26)6-5-11-9-12-10-23(7-8-24(12)20-11)17(27)14-4-2-1-3-13(14)16-18-21-22-19-16/h1-4,9H,5-8,10H2,(H,25,26)(H,18,19,21,22)
• InChIKey: VVRMLSPESSTYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6170654
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5141208
• LogD (pH = 7.4): -4.4705606
• Log P: 0.4088406
• Molar Refractivity: 119.2013 cm^3
• Polarizability: 35.82635 Å^3
• Polar Surface Area: 129.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.54
• LOG S: -1.87
• Polar Surface Area: 129.89 Å^2
• Rotatable Bonds: 5