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

• ChemBase ID: 318230
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)13-26-8-9-27-18(14-26)10-17(25-27)12-22-21(28)20-11-19(23-24-20)16-6-4-3-5-7-16/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: FFHPLHCTBYIPRQ-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}-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.419033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.034820378
• LogD (pH = 7.4): 1.7293499
• Log P: 2.2851818
• Molar Refractivity: 121.5514 cm^3
• Polarizability: 42.774994 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -3.12
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6