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

• ChemBase ID: 367211
• Molecular Formular: C16H19FN4O3S
• Molecular Mass: 366.4104632
• Monoisotopic Mass: 366.11618971
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H19FN4O3S/c1-25(23,24)20-6-3-7-21-15(11-20)9-14(19-21)10-18-16(22)12-4-2-5-13(17)8-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,18,22)
• InChIKey: WIYMXVTUYDQKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC Traditional name: 3-fluoro-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• Synonyms: 3-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: 14.127359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10419321
• LogD (pH = 7.4): -0.10416541
• Log P: -0.10416499
• Molar Refractivity: 102.4321 cm^3
• Polarizability: 34.98109 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: 0.78
• LOG S: -2.54
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3