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

• ChemBase ID: 589459
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S(=O)(=O)(N1CCCCCC1)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C16H27N5O3S/c1-14(22)19-7-6-10-21-16(13-19)11-15(18-21)12-17-25(23,24)20-8-4-2-3-5-9-20/h11,17H,2-10,12-13H2,1H3
• InChIKey: JPQMQDXYQRIQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.854834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8148533
• LogD (pH = 7.4): -0.8161567
• Log P: -0.81480885
• Molar Refractivity: 106.8563 cm^3
• Polarizability: 37.720417 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.62
• LOG S: -2.67
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 2