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

• ChemBase ID: 563509
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc2c(occ2)cc1
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C18H22N4O3S/c1-26(23,24)19-11-16-10-17-13-21(6-2-7-22(17)20-16)12-14-3-4-18-15(9-14)5-8-25-18/h3-5,8-10,19H,2,6-7,11-13H2,1H3
• InChIKey: XAAYAAYQXIYOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3584162
• LogD (pH = 7.4): 0.24394451
• Log P: 0.55566084
• Molar Refractivity: 110.7277 cm^3
• Polarizability: 40.01645 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -1.43
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4