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

• ChemBase ID: 660869
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(cc1)OCC)Cl)CC2
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H23ClN4O2/c1-3-25-18-5-4-14(8-17(18)19)11-22-6-7-23-16(12-22)9-15(21-23)10-20-13(2)24/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,20,24)
• InChIKey: KCUMSIYBLJVIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22134186
• LogD (pH = 7.4): 1.5229352
• Log P: 1.6447202
• Molar Refractivity: 109.4368 cm^3
• Polarizability: 37.80126 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: 0.72
• LOG S: -2.46
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6