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

• ChemBase ID: 347032
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n12c(cc(n1)CNC(=O)c1ccc(n3nccc3)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H26N6O/c1-16(2)14-25-10-11-27-20(15-25)12-18(24-27)13-22-21(28)17-4-6-19(7-5-17)26-9-3-8-23-26/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,22,28)
• InChIKey: DBAHTXUZJBBRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20641759
• LogD (pH = 7.4): 1.5619338
• Log P: 2.3013618
• Molar Refractivity: 121.584 cm^3
• Polarizability: 42.08274 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.48
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6