ChemSpider 2D Image | (5S)-2-{2-[(4-Bromophenyl)sulfonyl]ethyl}-N-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide | C23H29BrN6O5S

(5S)-2-{2-[(4-Bromophenyl)sulfonyl]ethyl}-N-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

  • Molecular FormulaC23H29BrN6O5S
  • Average mass581.483 Da
  • Monoisotopic mass580.110352 Da
  • ChemSpider ID392581

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5S)-2-{2-[(4-Bromophenyl)sulfonyl]ethyl}-N-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide [ACD/IUPAC Name]
(5S)-2-{2-[(4-Bromophényl)sulfonyl]éthyl}-N-[(4-carbamimidoylcyclohexyl)méthyl]-1,3-dioxo-2,3,5,8-tétrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide [French] [ACD/IUPAC Name]
(5S)-2-{2-[(4-Bromphenyl)sulfonyl]ethyl}-N-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-carboxamid [German] [ACD/IUPAC Name]
1H-[1,2,4]Triazolo[1,2-a]pyridazine-5-carboxamide, N-[[4-[(Z)-aminoiminomethyl]cyclohexyl]methyl]-2-[2-[(4-bromophenyl)sulfonyl]ethyl]-2,3,5,8-tetrahydro-1,3-dioxo-, (5S)- [ACD/Index Name]
(5S)-2-[2-(4-Bromophenyl)sulfonylethyl]-N-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
14291-02-2 [RN]
2-[2-(4-bromo-benzenesulfonyl)-ethyl]-1-3-dioxo-2,3,5,8-tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid(4-carbamimidoyl-cyclohexylmethyl)-amide
Celestite
IH1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.729
Molar Refractivity: 137.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 72.1±7.0 dyne/cm
Molar Volume: 343.6±7.0 cm3

Click to predict properties on the Chemicalize site


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