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

• ChemBase ID: 546544
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(c3ccccc3)cccc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-22(27)11-10-19-14-20-16-24(12-13-25(20)23-19)15-18-8-4-5-9-21(18)17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,26,27)
• InChIKey: RWAOJFYSUNRWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7853708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.796755
• LogD (pH = 7.4): 0.3724398
• Log P: 0.79011095
• Molar Refractivity: 116.6462 cm^3
• Polarizability: 41.809185 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -6.12
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6