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

• ChemBase ID: 684129
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c12n(nc(c1)CNC(=O)C1Oc3c(OC1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O4/c1-22(2)19(26)23-7-8-24-14(11-23)9-13(21-24)10-20-18(25)17-12-27-15-5-3-4-6-16(15)28-17/h3-6,9,17H,7-8,10-12H2,1-2H3,(H,20,25)
• InChIKey: YOWJRRRSCFMDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.453002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14259733
• LogD (pH = 7.4): -0.14257362
• Log P: -0.14256966
• Molar Refractivity: 111.7505 cm^3
• Polarizability: 38.663406 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: -0.42
• LOG S: -2.96
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 3