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

• ChemBase ID: 789041
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c12n(nc(c1)CNC(=O)CCSC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CSCCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O2S/c1-24-9-6-16(22)18-11-14-10-15-12-20(7-3-8-21(15)19-14)17(23)13-4-2-5-13/h10,13H,2-9,11-12H2,1H3,(H,18,22)
• InChIKey: KKSJIKXRXHVUIM-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)-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(methylsulfanyl)propanamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68639934
• LogD (pH = 7.4): 0.68642765
• Log P: 0.686428
• Molar Refractivity: 107.0256 cm^3
• Polarizability: 36.95385 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: 3
• H Donor: 1
• Log P: -0.03
• LOG S: -3.04
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6