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

• ChemBase ID: 661015
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c12n(nc(c1)CNC(=O)c1c(SC)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H28N4OS/c1-15(2)13-23-9-6-10-24-17(14-23)11-16(22-24)12-21-20(25)18-7-4-5-8-19(18)26-3/h4-5,7-8,11,15H,6,9-10,12-14H2,1-3H3,(H,21,25)
• InChIKey: SIBJDAWEJHITIU-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}-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(methylsulfanyl)benzamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03890185
• LogD (pH = 7.4): 1.7923013
• Log P: 2.9037201
• Molar Refractivity: 120.8466 cm^3
• Polarizability: 41.73652 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6