2,2-dimethylpropyl N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}carbamate

• ChemBase ID: 323038
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n12nc(cc1CNCC2)CNC(=O)OCC(C)(C)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)OCC(C)(C)C
• InChI: InChI=1S/C13H22N4O2/c1-13(2,3)9-19-12(18)15-7-10-6-11-8-14-4-5-17(11)16-10/h6,14H,4-5,7-9H2,1-3H3,(H,15,18)
• InChIKey: ZMKNEQQICZGBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}carbamate
• IUPAC Traditional name: 2,2-dimethylpropyl N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}carbamate
• Synonyms: 2,2-dimethylpropyl (4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.119227
• LogD (pH = 7.4): 0.5490691
• Log P: 0.975613
• Molar Refractivity: 83.2788 cm^3
• Polarizability: 28.183203 Å^3
• Polar Surface Area: 68.18 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: 0.52
• LOG S: -0.58
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5