3-[5-(6-phenylpyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 676565
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1nc(c3ccccc3)ccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cccc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-20(27)10-9-16-13-17-14-24(11-12-25(17)23-16)21(28)19-8-4-7-18(22-19)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,26,27)
• InChIKey: FKFQAYTUKKYVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7413013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56491226
• LogD (pH = 7.4): -0.9612941
• Log P: 2.329534
• Molar Refractivity: 114.0744 cm^3
• Polarizability: 40.444233 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.46
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5