2-benzyl-5-(1,4-dioxan-2-ylmethanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine

• ChemBase ID: 647849
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)Cc2ccccc2)CC1)CC1OCCOC1
• Canonical SMILES: O=S(=O)(N1CCn2c(C1)cc(n2)Cc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C18H23N3O4S/c22-26(23,14-18-13-24-8-9-25-18)20-6-7-21-17(12-20)11-16(19-21)10-15-4-2-1-3-5-15/h1-5,11,18H,6-10,12-14H2
• InChIKey: HFUHZBVBHQKRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-(1,4-dioxan-2-ylmethanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• IUPAC Traditional name: 2-benzyl-5-(1,4-dioxan-2-ylmethanesulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine
• Synonyms: 2-benzyl-5-[(1,4-dioxan-2-ylmethyl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.03524
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7248219
• LogD (pH = 7.4): 0.7250987
• Log P: 0.7251023
• Molar Refractivity: 108.5102 cm^3
• Polarizability: 38.504036 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.06
• LOG S: -2.86
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4