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

• ChemBase ID: 624983
• Molecular Formular: C14H26N4O2S2
• Molecular Mass: 346.51184
• Monoisotopic Mass: 346.14971809
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C14H26N4O2S2/c1-12(21-2)5-8-17-6-4-7-18-14(11-17)9-13(16-18)10-15-22(3,19)20/h9,12,15H,4-8,10-11H2,1-3H3
• InChIKey: MZQCDYLRJJETPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.199968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7459834
• LogD (pH = 7.4): -0.9763659
• Log P: -0.11374218
• Molar Refractivity: 103.5793 cm^3
• Polarizability: 36.498325 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: 0.21
• LOG S: -2.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6