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

• ChemBase ID: 742208
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c12n(nc(c1)CNC(=O)COCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCOCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O3/c1-2-24-12-16(22)18-10-14-9-15-11-20(7-4-8-21(15)19-14)17(23)13-5-3-6-13/h9,13H,2-8,10-12H2,1H3,(H,18,22)
• InChIKey: FFNRNSHBYCFBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.150961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18905753
• LogD (pH = 7.4): -0.18902992
• Log P: -0.18902887
• Molar Refractivity: 101.1464 cm^3
• Polarizability: 34.60854 Å^3
• Polar Surface Area: 76.46 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: -0.51
• LOG S: -2.51
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6