N-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

• ChemBase ID: 733352
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cocc1
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)Cc1cocc1
• InChI: InChI=1S/C14H20N4O3S/c1-22(19,20)15-8-13-7-14-10-17(4-2-5-18(14)16-13)9-12-3-6-21-11-12/h3,6-7,11,15H,2,4-5,8-10H2,1H3
• InChIKey: FMSTXGPEGXKQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC Traditional name: N-{[5-(furan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• Synonyms: N-{[5-(3-furylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0552526
• LogD (pH = 7.4): -0.6356567
• Log P: -0.46321705
• Molar Refractivity: 94.4 cm^3
• Polarizability: 32.565617 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