4-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine

• ChemBase ID: 457120
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CCn1ncnc1CN1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H23N7O2/c1-2-22-15(17-12-18-22)11-20-3-4-23-13(10-20)9-14(19-23)16(24)21-5-7-25-8-6-21/h9,12H,2-8,10-11H2,1H3
• InChIKey: XCJAISPRSMJWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• IUPAC Traditional name: 4-{5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• Synonyms: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.55590785
• LogD (pH = 7.4): -0.54799277
• Log P: -0.54789096
• Molar Refractivity: 115.7526 cm^3
• Polarizability: 34.590145 Å^3
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.71
• LOG S: -2.42
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 4