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

• ChemBase ID: 502031
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(SC)cccc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccccc1SC
• InChI: InChI=1S/C19H26N4O2S/c1-25-14-19(24)20-11-16-10-17-13-22(8-5-9-23(17)21-16)12-15-6-3-4-7-18(15)26-2/h3-4,6-7,10H,5,8-9,11-14H2,1-2H3,(H,20,24)
• InChIKey: DYDFBADWJPNVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.02125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59789723
• LogD (pH = 7.4): 1.0231036
• Log P: 1.3555942
• Molar Refractivity: 117.4979 cm^3
• Polarizability: 40.799023 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -2.28
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7