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

• ChemBase ID: 372044
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NCc2ncccc2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C16H21N5O3S/c1-2-9-25(23,24)20-7-8-21-14(12-20)10-15(19-21)16(22)18-11-13-5-3-4-6-17-13/h3-6,10H,2,7-9,11-12H2,1H3,(H,18,22)
• InChIKey: DZHZNRBYZPDZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12509881
• LogD (pH = 7.4): -0.10736058
• Log P: -0.107129194
• Molar Refractivity: 104.2178 cm^3
• Polarizability: 36.216667 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -1.99
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5