3,4-difluoro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide

• ChemBase ID: 604959
• Molecular Formular: C16H18F2N4O3S
• Molecular Mass: 384.4009264
• Monoisotopic Mass: 384.1067679
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(c(cc2)F)F)CCC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H18F2N4O3S/c1-26(24,25)21-5-2-6-22-13(10-21)8-12(20-22)9-19-16(23)11-3-4-14(17)15(18)7-11/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,23)
• InChIKey: IQGLIJBUYCPIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC Traditional name: 3,4-difluoro-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• Synonyms: 3,4-difluoro-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.969086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03850871
• LogD (pH = 7.4): 0.03853649
• Log P: 0.03853695
• Molar Refractivity: 102.6485 cm^3
• Polarizability: 34.763363 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.21
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3