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

• ChemBase ID: 733982
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-19(26)6-3-16-11-18-13-22(9-10-24(18)21-16)12-15-1-4-17(5-2-15)23-8-7-20-14-23/h1-2,4-5,7-8,11,14H,3,6,9-10,12-13H2,(H,25,26)
• InChIKey: NZQVPMIZXBOJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.841446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88655674
• LogD (pH = 7.4): -0.44493186
• Log P: -0.29275787
• Molar Refractivity: 119.4584 cm^3
• Polarizability: 37.926136 Å^3
• Polar Surface Area: 76.18 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: 0.59
• LOG S: -4.34
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6