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

• ChemBase ID: 409480
• Molecular Formular: C20H20F3N5O2S
• Molecular Mass: 451.4653096
• Monoisotopic Mass: 451.12898057
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1c(c(ccc1F)F)F)CC2)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1CN1CCn2c(CC1)nnc2CNS(=O)(=O)c1ccccc1)F)F
• InChI: InChI=1S/C20H20F3N5O2S/c21-16-6-7-17(22)20(23)15(16)13-27-9-8-18-25-26-19(28(18)11-10-27)12-24-31(29,30)14-4-2-1-3-5-14/h1-7,24H,8-13H2
• InChIKey: TUBHDFAYRGGOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• Synonyms: N-{[7-(2,3,6-trifluorobenzyl)-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: 10.162469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10067285
• LogD (pH = 7.4): 1.5702952
• Log P: 1.9779766
• Molar Refractivity: 110.9818 cm^3
• Polarizability: 41.60348 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.5
• LOG S: -3.85
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5