5-(1-benzylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 425680
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nn2c(c1)CN(C1CCN(CC1)Cc1ccccc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-19(25)18-12-17-14-22(10-11-23(17)20-18)16-6-8-21(9-7-16)13-15-4-2-1-3-5-15/h1-5,12,16H,6-11,13-14H2,(H,24,25)
• InChIKey: HPBRVFYPYGGKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(1-benzylpiperidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-(1-benzylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1080997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1426264
• LogD (pH = 7.4): -0.8560623
• Log P: -0.86048967
• Molar Refractivity: 108.3605 cm^3
• Polarizability: 37.153206 Å^3
• Polar Surface Area: 61.6 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: -0.09
• LOG S: -1.6
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4