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

• ChemBase ID: 696408
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CN1[C@@H](CCC[C@@H]1C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C22H30N4O/c1-17-7-6-8-18(2)25(17)16-22(27)24-11-12-26-21(15-24)14-20(23-26)13-19-9-4-3-5-10-19/h3-5,9-10,14,17-18H,6-8,11-13,15-16H2,1-2H3/t17-,18+
• InChIKey: PUCXPENJDNLBDS-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15350008
• LogD (pH = 7.4): 1.9261775
• Log P: 2.8585978
• Molar Refractivity: 119.4058 cm^3
• Polarizability: 41.867687 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -4.89
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4