N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 425812
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n12c(cc(n1)CNC(=O)c1c(n3ncnc3)cccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccccc1n1cncn1)C
• InChI: InChI=1S/C20H25N7O/c1-15(2)11-25-7-8-26-17(12-25)9-16(24-26)10-22-20(28)18-5-3-4-6-19(18)27-14-21-13-23-27/h3-6,9,13-15H,7-8,10-12H2,1-2H3,(H,22,28)
• InChIKey: MMEMHXDGRZJZOC-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}-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89297634
• LogD (pH = 7.4): 0.87541366
• Log P: 1.6148422
• Molar Refractivity: 120.7581 cm^3
• Polarizability: 41.205868 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: 0.99
• LOG S: -2.81
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6