N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 636279
• Molecular Formular: C20H26N8O
• Molecular Mass: 394.47344
• Monoisotopic Mass: 394.22295749
• SMILES: n12c(cc(n1)CNC(=O)c1ccc(Cn3nnnc3)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C20H26N8O/c1-15(2)11-26-7-8-28-19(13-26)9-18(23-28)10-21-20(29)17-5-3-16(4-6-17)12-27-14-22-24-25-27/h3-6,9,14-15H,7-8,10-13H2,1-2H3,(H,21,29)
• InChIKey: QMNCTWOZUFOTBN-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}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1882399
• LogD (pH = 7.4): 0.580055
• Log P: 1.3194823
• Molar Refractivity: 135.3115 cm^3
• Polarizability: 41.444126 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.02
• LOG S: -2.95
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7