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

• ChemBase ID: 859627
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C1CCN(C(=O)C)CC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H24N4O3/c1-12(21)18-6-4-14(5-7-18)19-8-9-20-15(11-19)10-13(17-20)2-3-16(22)23/h10,14H,2-9,11H2,1H3,(H,22,23)
• InChIKey: SBBWQRYPZZERMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6602867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3376892
• LogD (pH = 7.4): -3.7833917
• Log P: -3.339571
• Molar Refractivity: 96.6197 cm^3
• Polarizability: 32.831825 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4