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

• ChemBase ID: 846970
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(OC3CCCC3)ccc1)CC2
• Canonical SMILES: CC(=O)NCc1cc2n(n1)CCN(C2)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-16(26)22-13-18-12-19-15-24(9-10-25(19)23-18)14-17-5-4-8-21(11-17)27-20-6-2-3-7-20/h4-5,8,11-12,20H,2-3,6-7,9-10,13-15H2,1H3,(H,22,26)
• InChIKey: MIWFIHVRWQAQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[3-(cyclopentyloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(5-{[3-(cyclopentyloxy)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• Synonyms: N-({5-[3-(cyclopentyloxy)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5180278
• LogD (pH = 7.4): 1.8896959
• Log P: 2.0385695
• Molar Refractivity: 116.2966 cm^3
• Polarizability: 40.692013 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.86
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6