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

• ChemBase ID: 349117
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-14(23)16-6-4-15(5-7-16)12-21-8-3-9-22-18(13-21)10-17(20-22)11-19-26(2,24)25/h4-7,10,19H,3,8-9,11-13H2,1-2H3
• InChIKey: NXQDDUGCKWKYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2538047
• LogD (pH = 7.4): -0.12255548
• Log P: -0.04581506
• Molar Refractivity: 112.2894 cm^3
• Polarizability: 39.39445 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -1.9
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5