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

• ChemBase ID: 827107
• Molecular Formular: C17H24N4O2S2
• Molecular Mass: 380.52806
• Monoisotopic Mass: 380.13406803
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O2S2/c1-24-17-6-3-5-14(9-17)12-20-7-4-8-21-16(13-20)10-15(19-21)11-18-25(2,22)23/h3,5-6,9-10,18H,4,7-8,11-13H2,1-2H3
• InChIKey: BEVUXKAFVZFJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91961974
• LogD (pH = 7.4): 0.696652
• Log P: 1.0247545
• Molar Refractivity: 114.6455 cm^3
• Polarizability: 40.530014 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -1.5
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5