methyl 5-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 627480
• Molecular Formular: C15H19N5O5
• Molecular Mass: 349.34186
• Monoisotopic Mass: 349.13861873
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C15H19N5O5/c1-15(2)13(23)16-14(24)19(15)8-11(21)18-4-5-20-9(7-18)6-10(17-20)12(22)25-3/h6H,4-5,7-8H2,1-3H3,(H,16,23,24)
• InChIKey: SHAUPQKKADIDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0164948
• LogD (pH = 7.4): -1.0172571
• Log P: -1.0164849
• Molar Refractivity: 95.928 cm^3
• Polarizability: 32.377003 Å^3
• Polar Surface Area: 113.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -3.04
• Polar Surface Area: 113.84 Å^2
• Rotatable Bonds: 4