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

• ChemBase ID: 330492
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: S(=O)(=O)(c1cn(nc1)CC)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C15H22N6O3S/c1-3-20-11-15(9-16-20)25(23,24)17-8-13-7-14-10-19(12(2)22)5-4-6-21(14)18-13/h7,9,11,17H,3-6,8,10H2,1-2H3
• InChIKey: IHMDSVVQXLTWPL-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)-1-ethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-ethylpyrazole-4-sulfonamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-ethyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.124904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2019686
• LogD (pH = 7.4): -1.2090218
• Log P: -1.2018472
• Molar Refractivity: 115.3462 cm^3
• Polarizability: 35.902145 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -2.38
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4