N-(pyridin-2-ylmethyl)-5-{spiro[2.3]hexane-1-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 378760
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nn2c(c1)CN(C(=O)C1C3(C1)CCC3)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c26-18(22-12-14-4-1-2-7-21-14)17-10-15-13-24(8-9-25(15)23-17)19(27)16-11-20(16)5-3-6-20/h1-2,4,7,10,16H,3,5-6,8-9,11-13H2,(H,22,26)
• InChIKey: LYIWPDVLAACWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-5-{spiro[2.3]hexane-1-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-5-{spiro[2.3]hexane-1-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-(pyridin-2-ylmethyl)-5-(spiro[2.3]hex-1-ylcarbonyl)-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): 0.6960475
• LogD (pH = 7.4): 0.71378624
• Log P: 0.7140176
• Molar Refractivity: 110.4421 cm^3
• Polarizability: 37.975224 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -1.77
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4