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

• ChemBase ID: 443694
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3nc[nH]c3cc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H18N6O3/c24-6-3-18-16(25)15-8-12-9-22(4-5-23(12)21-15)17(26)11-1-2-13-14(7-11)20-10-19-13/h1-2,7-8,10,24H,3-6,9H2,(H,18,25)(H,19,20)
• InChIKey: HGXLUPIUQPIHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742887
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.86561024
• LogD (pH = 7.4): -0.77300745
• Log P: -0.7716296
• Molar Refractivity: 105.1602 cm^3
• Polarizability: 35.861 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.4
• LOG S: -2.75
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 4