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

• ChemBase ID: 469568
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCOC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1COCCO1
• InChI: InChI=1S/C18H21N5O4/c24-17(20-10-13-3-1-2-4-19-13)15-9-14-11-22(5-6-23(14)21-15)18(25)16-12-26-7-8-27-16/h1-4,9,16H,5-8,10-12H2,(H,20,24)
• InChIKey: NZULFDBOCOYQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8323229
• LogD (pH = 7.4): -0.8145847
• Log P: -0.8143533
• Molar Refractivity: 106.4936 cm^3
• Polarizability: 36.481907 Å^3
• Polar Surface Area: 98.58 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: -1.92
• LOG S: -0.28
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4