5-(3-methylbut-2-en-1-yl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 707303
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(nn2c(c1)CN(CC=C(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(=CCN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H22N4O/c1-14(2)8-9-21-10-11-22-16(13-21)12-17(20-22)18(23)19-15-6-4-3-5-7-15/h3-8,12H,9-11,13H2,1-2H3,(H,19,23)
• InChIKey: RREXMHDSAIQKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbut-2-en-1-yl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(3-methylbut-2-en-1-yl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(3-methylbut-2-en-1-yl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.550903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4331684
• LogD (pH = 7.4): 2.9184093
• Log P: 2.92996
• Molar Refractivity: 105.6923 cm^3
• Polarizability: 34.964176 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.91
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4