1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase ID: 339490
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CC1CCN(CC1)C(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)25-10-8-20(9-11-25)15-23(28)26-12-13-27-22(17-26)16-21(24-27)14-19-6-4-3-5-7-19/h3-7,16,18,20H,8-15,17H2,1-2H3
• InChIKey: XRDJQJNUJDAIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(1-isopropylpiperidin-4-yl)ethanone
• Synonyms: 2-benzyl-5-[(1-isopropylpiperidin-4-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6027869
• LogD (pH = 7.4): 0.8076128
• Log P: 2.7321935
• Molar Refractivity: 124.466 cm^3
• Polarizability: 43.71145 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.54
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5