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

• ChemBase ID: 410237
• Molecular Formular: C18H30N6O3
• Molecular Mass: 378.4692
• Monoisotopic Mass: 378.23793885
• SMILES: c12n(nc(c1)CNC(=O)C(N1CCOCC1)CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)N1CCOCC1
• InChI: InChI=1S/C18H30N6O3/c1-4-16(22-7-9-27-10-8-22)17(25)19-12-14-11-15-13-23(18(26)21(2)3)5-6-24(15)20-14/h11,16H,4-10,12-13H2,1-3H3,(H,19,25)
• InChIKey: ZQOFZKSHZYROGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3013895
• LogD (pH = 7.4): -0.79055417
• Log P: -0.7779486
• Molar Refractivity: 113.0703 cm^3
• Polarizability: 39.12334 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -2.52
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5