N-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

• ChemBase ID: 633645
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1occc1
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccco1
• InChI: InChI=1S/C14H20N4O3S/c1-22(19,20)15-9-12-8-13-10-17(5-3-6-18(13)16-12)11-14-4-2-7-21-14/h2,4,7-8,15H,3,5-6,9-11H2,1H3
• InChIKey: GCKMWZYNZWTUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1768434
• LogD (pH = 7.4): -0.73023844
• Log P: -0.54321593
• Molar Refractivity: 94.2775 cm^3
• Polarizability: 32.566353 Å^3
• Polar Surface Area: 80.37 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: -0.69
• LOG S: -1.28
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4