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

• ChemBase ID: 603735
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCSc1ncccc1
• Canonical SMILES: c1ccc(nc1)SCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6S/c1-2-4-18-15(3-1)23-10-9-21-7-6-19-16(21)14-11-13-12-17-5-8-22(13)20-14/h1-4,6-7,11,17H,5,8-10,12H2
• InChIKey: LXGRTRZQMVGROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61360866
• LogD (pH = 7.4): 1.2024716
• Log P: 1.7707952
• Molar Refractivity: 113.9067 cm^3
• Polarizability: 35.824516 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -1.79
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5