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

• ChemBase ID: 618794
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n12c(cc(n1)CNC(=O)C(=O)Nc1ccccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-14(2)12-23-8-9-24-17(13-23)10-16(22-24)11-20-18(25)19(26)21-15-6-4-3-5-7-15/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: KWFOPKNXMJHGCY-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}-N'-phenylethanediamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-N'-phenylethanediamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N'-phenylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.204745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7524492
• LogD (pH = 7.4): 1.0157762
• Log P: 1.755265
• Molar Refractivity: 112.624 cm^3
• Polarizability: 38.267704 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.79
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6