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

• ChemBase ID: 789231
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(cc1)OC)Cl)CC2
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H21ClN4O2/c1-12(23)19-9-14-8-15-11-21(5-6-22(15)20-14)10-13-3-4-17(24-2)16(18)7-13/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: GUNJWSVSJYHMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13572949
• LogD (pH = 7.4): 1.1660596
• Log P: 1.2879122
• Molar Refractivity: 104.6882 cm^3
• Polarizability: 35.965576 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.22
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5