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

• ChemBase ID: 486919
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)13-26-8-9-27-18(14-26)10-17(25-27)11-22-21(28)19-12-23-24-20(19)16-6-4-3-5-7-16/h10,12,15-16H,3-9,11,13-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: UJHWSOLNKSSAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2567666
• LogD (pH = 7.4): 2.025033
• Log P: 2.7645998
• Molar Refractivity: 122.7034 cm^3
• Polarizability: 42.065296 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -4.5
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6