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

• ChemBase ID: 648395
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(occ3)cc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C19H20N4O3/c1-13(24)22-6-2-7-23-17(12-22)10-16(21-23)11-20-19(25)15-3-4-18-14(9-15)5-8-26-18/h3-5,8-10H,2,6-7,11-12H2,1H3,(H,20,25)
• InChIKey: GFBUUGSVNAQAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41718918
• LogD (pH = 7.4): 0.41721728
• Log P: 0.41721767
• Molar Refractivity: 107.4558 cm^3
• Polarizability: 37.31039 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.48
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3