2-{5-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 750392
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc(no1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18N8O/c1-2-5-20-14(3-1)17-22-16(27-24-17)4-8-25-9-7-21-18(25)15-11-13-12-19-6-10-26(13)23-15/h1-3,5,7,9,11,19H,4,6,8,10,12H2
• InChIKey: ARGRILPEVRTIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 2-{5-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 2-(1-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.92367494
• LogD (pH = 7.4): 0.90380853
• Log P: 1.4722993
• Molar Refractivity: 130.8363 cm^3
• Polarizability: 38.093624 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.73
• LOG S: -1.52
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 5