2-[(2,3-dihydro-1,4-benzodioxin-6-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 562924
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(OCCO3)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)OCCO2)N(C)C
• InChI: InChI=1S/C19H23N5O4/c1-22(2)19(26)23-5-6-24-15(12-23)10-14(21-24)11-20-18(25)13-3-4-16-17(9-13)28-8-7-27-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,20,25)
• InChIKey: MTIAADQSTVMVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17495409
• LogD (pH = 7.4): -0.17492673
• Log P: -0.17492636
• Molar Refractivity: 113.1768 cm^3
• Polarizability: 38.45342 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -3.4
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 3