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

• ChemBase ID: 411777
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: c12n(nc(c1)CNC(=O)CSCCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCSCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O2S/c1-2-9-25-13-17(23)19-11-15-10-16-12-21(7-4-8-22(16)20-15)18(24)14-5-3-6-14/h10,14H,2-9,11-13H2,1H3,(H,19,23)
• InChIKey: FFBGFMJZIRKAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(propylsulfanyl)acetamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(propylsulfanyl)acetamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(propylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0173831
• LogD (pH = 7.4): 1.0174112
• Log P: 1.0174117
• Molar Refractivity: 111.7464 cm^3
• Polarizability: 38.794125 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -2.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7