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

• ChemBase ID: 643344
• Molecular Formular: C13H24N4O4S2
• Molecular Mass: 364.48406
• Monoisotopic Mass: 364.12389727
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNS(=O)(=O)CCCC)CCC1)C
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H24N4O4S2/c1-3-4-8-23(20,21)14-10-12-9-13-11-16(22(2,18)19)6-5-7-17(13)15-12/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: INLWKHYCQMBTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.918558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1299562
• LogD (pH = 7.4): -1.1310786
• Log P: -1.1299143
• Molar Refractivity: 99.1436 cm^3
• Polarizability: 35.56784 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -3.12
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 5