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

• ChemBase ID: 677331
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c12n(nc(c1)CNC(=O)c1c(SC)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H22N4O2S/c1-13(23)21-8-5-9-22-15(12-21)10-14(20-22)11-19-18(24)16-6-3-4-7-17(16)25-2/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: SUYPLVMHNAPUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.886283
• LogD (pH = 7.4): 0.886311
• Log P: 0.8863114
• Molar Refractivity: 111.3736 cm^3
• Polarizability: 37.82752 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -2.73
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4