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

• ChemBase ID: 864501
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C13CC4CC(C1)CC(C3)C4)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H27N3O3/c24-18(25)2-1-16-8-17-12-22(3-4-23(17)21-16)19(26)20-9-13-5-14(10-20)7-15(6-13)11-20/h8,13-15H,1-7,9-12H2,(H,24,25)
• InChIKey: PAQMRNJJUZTGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8461223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21449189
• LogD (pH = 7.4): -1.3658544
• Log P: 1.877228
• Molar Refractivity: 106.9132 cm^3
• Polarizability: 37.27772 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.32
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4