1-[2-(ethylsulfanyl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 642503
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCSCC
• Canonical SMILES: CCSCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H19N5S/c1-2-19-8-7-17-5-4-15-13(17)12-9-11-10-14-3-6-18(11)16-12/h4-5,9,14H,2-3,6-8,10H2,1H3
• InChIKey: NBIKIHAZRAGOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylsulfanyl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[2-(ethylsulfanyl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[2-(ethylthio)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1117237
• LogD (pH = 7.4): 0.70087755
• Log P: 1.2691566
• Molar Refractivity: 100.6227 cm^3
• Polarizability: 30.812347 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.21
• LOG S: -1.35
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5