1-(5-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine

• ChemBase ID: 784540
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(OCC(=C)C)cc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-16(2)15-29-19-7-5-17(6-8-19)21(27)25-11-12-26-18(14-25)13-20(23-26)22(28)24-9-3-4-10-24/h5-8,13H,1,3-4,9-12,14-15H2,2H3
• InChIKey: MNSKCWQKLWJCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine
• IUPAC Traditional name: 1-(5-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine
• Synonyms: 5-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0786266
• LogD (pH = 7.4): 2.0786276
• Log P: 2.0786276
• Molar Refractivity: 122.303 cm^3
• Polarizability: 41.651066 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -3.9
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5