2,3,4-trifluoro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzene-1-sulfonamide

• ChemBase ID: 657244
• Molecular Formular: C14H15F3N4O2S
• Molecular Mass: 360.3547096
• Monoisotopic Mass: 360.0867814
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc(c(c1F)F)S(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H15F3N4O2S/c15-11-2-3-12(14(17)13(11)16)24(22,23)19-7-9-6-10-8-18-4-1-5-21(10)20-9/h2-3,6,18-19H,1,4-5,7-8H2
• InChIKey: UKJQJJKMFIJTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluoro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 2,3,4-trifluoro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzenesulfonamide
• Synonyms: 2,3,4-trifluoro-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4919443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8541399
• LogD (pH = 7.4): -0.33780828
• Log P: -0.11410693
• Molar Refractivity: 92.7775 cm^3
• Polarizability: 31.235107 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.36
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3