4-(2-oxopyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase ID: 541602
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5O2/c24-17-2-1-8-22(17)15-5-3-13(4-6-15)18(25)20-11-14-10-16-12-19-7-9-23(16)21-14/h3-6,10,19H,1-2,7-9,11-12H2,(H,20,25)
• InChIKey: VMWKOFNEMKEMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• Synonyms: 4-(2-oxopyrrolidin-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.653816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.177953
• LogD (pH = 7.4): -0.50962937
• Log P: -0.08302835
• Molar Refractivity: 105.0576 cm^3
• Polarizability: 35.4907 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.58
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4