2-(1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 338198
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-13-9-18-8-4-5-10-24(18)21(27)20-14-19-16-23(11-12-25(19)22-20)15-17-6-2-1-3-7-17/h1-3,6-7,14,18,26H,4-5,8-13,15-16H2
• InChIKey: QBOIYHUMKIMDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-2-yl)ethanol
• Synonyms: 2-{1-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]piperidin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2155172
• LogD (pH = 7.4): 1.7649559
• Log P: 1.7792857
• Molar Refractivity: 117.4949 cm^3
• Polarizability: 40.432987 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.52
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5