{[5-(ethanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase ID: 340672
• Molecular Formular: C16H26N6O3S
• Molecular Mass: 382.48104
• Monoisotopic Mass: 382.17870972
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2nc(on2)CCC)C)CC1)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cc2n(n1)CCN(C2)S(=O)(=O)CC)C
• InChI: InChI=1S/C16H26N6O3S/c1-4-6-16-17-15(19-25-16)12-20(3)10-13-9-14-11-21(26(23,24)5-2)7-8-22(14)18-13/h9H,4-8,10-12H2,1-3H3
• InChIKey: JMMIOKZTJYEDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(ethanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC Traditional name: {[5-(ethanesulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• Synonyms: 1-[5-(ethylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7192254
• LogD (pH = 7.4): 0.74031514
• Log P: 0.74059075
• Molar Refractivity: 110.5857 cm^3
• Polarizability: 38.210754 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.58
• LOG S: -1.48
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7