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

• ChemBase ID: 863575
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1non2
• InChI: InChI=1S/C16H20N6O3S/c1-26(23,24)17-9-13-8-14-11-21(6-3-7-22(14)18-13)10-12-4-2-5-15-16(12)20-25-19-15/h2,4-5,8,17H,3,6-7,9-11H2,1H3
• InChIKey: QLLYUHPCXPORLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193949
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1305118
• LogD (pH = 7.4): -0.54593545
• Log P: -0.2534399
• Molar Refractivity: 107.9634 cm^3
• Polarizability: 38.322647 Å^3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.38
• LOG S: -1.92
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 4