2-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 517724
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc3c(OCO3)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O4/c1-22(2)19(26)23-5-6-24-15(11-23)9-14(21-24)10-20-18(25)8-13-3-4-16-17(7-13)28-12-27-16/h3-4,7,9H,5-6,8,10-12H2,1-2H3,(H,20,25)
• InChIKey: FYAMJZKEHRFSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[(1,3-benzodioxol-5-ylacetyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08468766
• LogD (pH = 7.4): -0.08466058
• Log P: -0.08466002
• Molar Refractivity: 112.0377 cm^3
• Polarizability: 38.657684 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -3.09
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4