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

• ChemBase ID: 857689
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)CCC(=O)c1ccccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-23(2)20(28)24-10-11-25-17(14-24)12-16(22-25)13-21-19(27)9-8-18(26)15-6-4-3-5-7-15/h3-7,12H,8-11,13-14H2,1-2H3,(H,21,27)
• InChIKey: HFOHXFUHTLUXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.772667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.036840845
• LogD (pH = 7.4): 0.036868118
• Log P: 0.036868483
• Molar Refractivity: 116.2593 cm^3
• Polarizability: 39.88809 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -3.25
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6