3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide

• ChemBase ID: 524180
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3/c27-22(23-17-3-1-2-4-17)8-6-18-12-19-14-25(9-10-26(19)24-18)13-16-5-7-20-21(11-16)29-15-28-20/h5,7,11-12,17H,1-4,6,8-10,13-15H2,(H,23,27)
• InChIKey: FDIOIXAMPYKJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.540011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73029256
• LogD (pH = 7.4): 2.0412865
• Log P: 2.1663537
• Molar Refractivity: 120.409 cm^3
• Polarizability: 42.490833 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6