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

• ChemBase ID: 614701
• Molecular Formular: C18H17N5O5
• Molecular Mass: 383.35808
• Monoisotopic Mass: 383.12296867
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)cc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H17N5O5/c1-28-17(26)14-8-13-9-21(6-7-23(13)20-14)16(25)11-2-4-12(5-3-11)22-10-15(24)19-18(22)27/h2-5,8H,6-7,9-10H2,1H3,(H,19,24,27)
• InChIKey: TYXFSHRLTXPVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18057416
• LogD (pH = 7.4): -0.18965286
• Log P: -0.18045688
• Molar Refractivity: 107.67 cm^3
• Polarizability: 36.158825 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: 0.18
• LOG S: -3.46
• Polar Surface Area: 113.84 Å^2
• Rotatable Bonds: 4