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

• ChemBase ID: 346238
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)CO)CCN(C2)C1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-15-16-6-8-17(9-7-16)21(27)22-13-18-12-20-14-24(10-11-25(20)23-18)19-4-2-1-3-5-19/h6-9,12,19,26H,1-5,10-11,13-15H2,(H,22,27)
• InChIKey: CEHAFWUZYUWAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1905723
• LogD (pH = 7.4): 1.5183995
• Log P: 2.003161
• Molar Refractivity: 117.3082 cm^3
• Polarizability: 40.41554 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.04
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5