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

• ChemBase ID: 390964
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(OCO3)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C18H21N5O4/c1-21(2)18(25)22-5-6-23-14(10-22)8-13(20-23)9-19-17(24)12-3-4-15-16(7-12)27-11-26-15/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,24)
• InChIKey: PARRPDZUMZIQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06485313
• LogD (pH = 7.4): -0.064825796
• Log P: -0.06482541
• Molar Refractivity: 107.9863 cm^3
• Polarizability: 36.6218 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: -0.13
• LOG S: -3.11
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 3