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

• ChemBase ID: 496186
• Molecular Formular: C13H24N4O2S2
• Molecular Mass: 332.48526
• Monoisotopic Mass: 332.13406803
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C13H24N4O2S2/c1-20-8-4-6-16-5-3-7-17-13(11-16)9-12(15-17)10-14-21(2,18)19/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: DREVCXLRKOEUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.200713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.09604
• LogD (pH = 7.4): -1.3299122
• Log P: -0.43481234
• Molar Refractivity: 99.1113 cm^3
• Polarizability: 34.66209 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -1.81
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6