1-{5-[(3-methyl-1-benzofuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase ID: 447296
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nn2c(c1)CN(Cc1c(c3c(o1)cccc3)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1oc2c(c1C)cccc2)N1CCCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-17-6-2-3-7-19(17)27-20(15)14-23-10-11-25-16(13-23)12-18(22-25)21(26)24-8-4-5-9-24/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3
• InChIKey: GWGPPVXFNWRFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(3-methyl-1-benzofuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-{5-[(3-methyl-1-benzofuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• Synonyms: 5-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8181164
• LogD (pH = 7.4): 2.4774191
• Log P: 2.497638
• Molar Refractivity: 115.8258 cm^3
• Polarizability: 40.426613 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.11
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 3