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

• ChemBase ID: 566536
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c1-13(26)17-10-18(22-21-17)19(27)20-11-14-9-16-12-24(7-8-25(16)23-14)15-5-3-2-4-6-15/h9-10,15H,2-8,11-12H2,1H3,(H,20,27)(H,21,22)
• InChIKey: IEHFHXPEXDTYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.088 cm^3
• Polarizability: 38.55781 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.094149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.254543
• LogD (pH = 7.4): 0.3309816
• Log P: 0.3986052

供应商提供(Chembridge)

• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.89