(2,1,3-benzoxadiazol-5-ylmethyl)({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine

• ChemBase ID: 368273
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2cc3c(non3)cc2)C)CC1)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)S(=O)(=O)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H20N6O3S/c1-20(9-12-3-4-15-16(7-12)19-25-18-15)10-13-8-14-11-21(26(2,23)24)5-6-22(14)17-13/h3-4,7-8H,5-6,9-11H2,1-2H3
• InChIKey: AEOIZHFYVOZDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)({5-methanesulfonyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)methyl{[5-(methylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3629247
• LogD (pH = 7.4): -0.17779258
• Log P: -0.089723565
• Molar Refractivity: 107.9947 cm^3
• Polarizability: 38.398956 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.47
• LOG S: -1.34
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4