ethyl 2-{[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino}propanoate

• ChemBase ID: 832701
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)NC(C(=O)OCC)C)CC2
• Canonical SMILES: CCOC(=O)C(NC(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N6O3/c1-3-28-18(26)12(2)20-19(27)24-8-9-25-13(11-24)10-16(23-25)17-21-14-6-4-5-7-15(14)22-17/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,20,27)(H,21,22)
• InChIKey: KYEVFGFSOFJHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 2-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonylamino]propanoate
• Synonyms: ethyl 2-({[2-(1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}amino)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4408159
• LogD (pH = 7.4): 1.4535776
• Log P: 1.454332
• Molar Refractivity: 122.9935 cm^3
• Polarizability: 40.686882 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.83
• LOG S: -4.41
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 5