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

• ChemBase ID: 403101
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n12c(cc(n1)CNC(=O)c1cc(O)ccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)11-21-6-7-22-16(12-21)9-15(20-22)10-19-18(24)14-4-3-5-17(23)8-14/h3-5,8-9,13,23H,6-7,10-12H2,1-2H3,(H,19,24)
• InChIKey: BCQXPAAQKFWVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.891944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59326756
• LogD (pH = 7.4): 1.1595738
• Log P: 1.5266019
• Molar Refractivity: 105.2032 cm^3
• Polarizability: 35.612583 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: 1.53
• LOG S: -2.32
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5