N-[(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide

• ChemBase ID: 489110
• Molecular Formular: C21H22F3N5O2S
• Molecular Mass: 465.4918896
• Monoisotopic Mass: 465.14463063
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1c(C(F)(F)F)cccc1)CC2)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O2S/c22-21(23,24)18-9-5-4-6-16(18)15-28-11-10-19-26-27-20(29(19)13-12-28)14-25-32(30,31)17-7-2-1-3-8-17/h1-9,25H,10-15H2
• InChIKey: UYDULSNUBIBHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide
• IUPAC Traditional name: N-[(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide
• Synonyms: N-({7-[2-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.163243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13996904
• LogD (pH = 7.4): 1.8727974
• Log P: 2.427719
• Molar Refractivity: 116.3063 cm^3
• Polarizability: 43.51313 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.02
• LOG S: -4.1
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5