5-(5-oxopyrrolidine-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 536200
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)C1NC(=O)CC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H20N6O3/c25-16-5-4-14(21-16)18(27)23-7-8-24-13(11-23)9-15(22-24)17(26)20-10-12-3-1-2-6-19-12/h1-3,6,9,14H,4-5,7-8,10-11H2,(H,20,26)(H,21,25)
• InChIKey: SXTHPTKSXITGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-oxopyrrolidine-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(5-oxopyrrolidine-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(5-oxoprolyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.829673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.317983
• LogD (pH = 7.4): -1.3003858
• Log P: -1.3000115
• Molar Refractivity: 106.6645 cm^3
• Polarizability: 36.295277 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -3.75
• LOG S: 0.43
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4