N-({5-[(3-ethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase ID: 763215
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(OCC)ccc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H28N4O3/c1-3-27-19-7-4-6-16(10-19)13-23-8-5-9-24-18(14-23)11-17(22-24)12-21-20(25)15-26-2/h4,6-7,10-11H,3,5,8-9,12-15H2,1-2H3,(H,21,25)
• InChIKey: ADWVTROZIARCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(3-ethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC Traditional name: N-({5-[(3-ethoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• Synonyms: N-{[5-(3-ethoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0252771
• LogD (pH = 7.4): 0.5949685
• Log P: 0.92651373
• Molar Refractivity: 115.9508 cm^3
• Polarizability: 40.278152 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.23
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8