N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 683990
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H25N7O/c1-15(2)12-25-8-9-26-18(13-25)10-16(23-26)11-21-20(28)19-14-27(24-22-19)17-6-4-3-5-7-17/h3-7,10,14-15H,8-9,11-13H2,1-2H3,(H,21,28)
• InChIKey: OIIVDVZMDIDPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.450718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20137882
• LogD (pH = 7.4): 1.5668824
• Log P: 2.3063364
• Molar Refractivity: 119.569 cm^3
• Polarizability: 41.216434 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.21
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6