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

• ChemBase ID: 488134
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)Cc1ccc(c2cnccc2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(27)8-7-19-12-20-15-24(10-11-25(20)23-19)14-16-3-5-17(6-4-16)18-2-1-9-22-13-18/h1-6,9,12-13H,7-8,10-11,14-15H2,(H,26,27)
• InChIKey: RVNJYYYHTCZQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7496946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46942338
• LogD (pH = 7.4): -0.7604739
• Log P: -0.4423619
• Molar Refractivity: 114.4893 cm^3
• Polarizability: 40.894512 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: 1.29
• LOG S: -5.01
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6