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

• ChemBase ID: 495612
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1cc(c(cc1)C)O)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-7-8-16(11-20(15)26)21(27)22-13-17-12-19-14-24(9-10-25(19)23-17)18-5-3-2-4-6-18/h7-8,11-12,18,26H,2-6,9-10,13-14H2,1H3,(H,22,27)
• InChIKey: IZOOEZCEWTZYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.216736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7870591
• LogD (pH = 7.4): 2.4894001
• Log P: 2.7739694
• Molar Refractivity: 117.5144 cm^3
• Polarizability: 40.330772 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -3.56
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4