5-(1H-imidazol-1-ylmethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}furan-2-carboxamide

• ChemBase ID: 616391
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: n12c(cc(n1)CNC(=O)c1oc(cc1)Cn1cncc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(o1)Cn1cncc1)C
• InChI: InChI=1S/C20H26N6O2/c1-15(2)11-24-7-8-26-17(12-24)9-16(23-26)10-22-20(27)19-4-3-18(28-19)13-25-6-5-21-14-25/h3-6,9,14-15H,7-8,10-13H2,1-2H3,(H,22,27)
• InChIKey: VDFNREMVPRLEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0084274
• LogD (pH = 7.4): 0.22445217
• Log P: 1.0254703
• Molar Refractivity: 117.9548 cm^3
• Polarizability: 40.07354 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -2.31
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 7