5-(3-methylbutanoyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 468363
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nn2c(c1)CN(C(=O)CC(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C18H23N5O2/c1-13(2)9-17(24)22-7-8-23-15(12-22)10-16(21-23)18(25)20-11-14-5-3-4-6-19-14/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: LVFXAKFZHDPQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbutanoyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(3-methylbutanoyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(3-methylbutanoyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7804663
• LogD (pH = 7.4): 0.79820466
• Log P: 0.79843605
• Molar Refractivity: 104.9969 cm^3
• Polarizability: 35.744217 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: -1.45
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5