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

• ChemBase ID: 846827
• Molecular Formular: C22H20N6O2
• Molecular Mass: 400.4332
• Monoisotopic Mass: 400.16477391
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCc3ncccc3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)C(=O)c1c[nH]c2c1cccc2)NCc1ccccn1
• InChI: InChI=1S/C22H20N6O2/c29-21(25-12-15-5-3-4-8-23-15)20-11-16-14-27(9-10-28(16)26-20)22(30)18-13-24-19-7-2-1-6-17(18)19/h1-8,11,13,24H,9-10,12,14H2,(H,25,29)
• InChIKey: AYAAEGSFIUWRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3012792
• LogD (pH = 7.4): 1.319017
• Log P: 1.3192489
• Molar Refractivity: 122.9774 cm^3
• Polarizability: 42.941166 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.92
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4