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

• ChemBase ID: 318492
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: c12n(nc(c1)CNC(=O)CS(=O)(=O)CC)CCCN(C2)CC(C)C
• Canonical SMILES: CCS(=O)(=O)CC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-24(22,23)12-16(21)17-9-14-8-15-11-19(10-13(2)3)6-5-7-20(15)18-14/h8,13H,4-7,9-12H2,1-3H3,(H,17,21)
• InChIKey: AHKFXVDAIKTGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.207703 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.5905905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8833128
• LogD (pH = 7.4): -0.44084764
• Log P: -0.37479502
• Molar Refractivity: 105.8077 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -3.97