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

• ChemBase ID: 550440
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(CC(C)C)CCC2)c1ccccc1
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C18H26N4O2S/c1-15(2)13-21-9-6-10-22-17(14-21)11-16(20-22)12-19-25(23,24)18-7-4-3-5-8-18/h3-5,7-8,11,15,19H,6,9-10,12-14H2,1-2H3
• InChIKey: FJIDWWBGYZQWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.174444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83342195
• LogD (pH = 7.4): 0.9194563
• Log P: 1.8918766
• Molar Refractivity: 111.1672 cm^3
• Polarizability: 39.28929 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -2.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5