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

• ChemBase ID: 702540
• Molecular Formular: C16H19FN4O3S
• Molecular Mass: 366.4104632
• Monoisotopic Mass: 366.11618971
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ccc(cc2)F)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H19FN4O3S/c1-25(23,24)20-7-2-8-21-15(11-20)9-14(19-21)10-18-16(22)12-3-5-13(17)6-4-12/h3-6,9H,2,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: GWVIILCHPUFNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• Synonyms: 4-fluoro-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: 14.559187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10419326
• LogD (pH = 7.4): -0.10416537
• Log P: -0.10416499
• Molar Refractivity: 102.4321 cm^3
• Polarizability: 34.980415 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: 1.21
• LOG S: -2.9
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3