1-acetyl-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperidine-4-carboxamide

• ChemBase ID: 319259
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c12n(nc(c1)CNC(=O)C1CCN(C(=O)C)CC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H33N5O2/c1-16(27)24-9-7-17(8-10-24)21(28)22-14-18-13-20-15-25(11-12-26(20)23-18)19-5-3-2-4-6-19/h13,17,19H,2-12,14-15H2,1H3,(H,22,28)
• InChIKey: BWSVJPUNCZYILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5638797
• LogD (pH = 7.4): 0.1450929
• Log P: 0.62985647
• Molar Refractivity: 119.8193 cm^3
• Polarizability: 41.96651 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -3.62
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4