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

• ChemBase ID: 628913
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H23ClN4O3/c1-12(24)20-9-14-8-15-11-22(4-5-23(15)21-14)10-13-6-16(19)18(26-3)17(7-13)25-2/h6-8H,4-5,9-11H2,1-3H3,(H,20,24)
• InChIKey: GDNSCIZXBYFHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001739
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18556598
• LogD (pH = 7.4): 1.033529
• Log P: 1.130241
• Molar Refractivity: 111.1514 cm^3
• Polarizability: 38.509735 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: 0.24
• LOG S: -3.48
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6