3-methyl-4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethoxy]-1,2,5-oxadiazole

• ChemBase ID: 707794
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17N7O2/c1-10-14(19-23-18-10)22-7-6-20-4-3-16-13(20)12-8-11-9-15-2-5-21(11)17-12/h3-4,8,15H,2,5-7,9H2,1H3
• InChIKey: DKBUYGIMSIWJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethoxy]-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethoxy]-1,2,5-oxadiazole
• Synonyms: 2-(1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]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): -2.1963012
• LogD (pH = 7.4): -0.38575527
• Log P: 0.18248008
• Molar Refractivity: 104.5268 cm^3
• Polarizability: 31.285328 Å^3
• Polar Surface Area: 95.82 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: -1.22
• LOG S: -0.76
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 5