ChemSpider 2D Image | Methyl 2-[5-{[(trans-4-aminocyclohexyl)methyl]carbamoyl}-1,3-dioxo-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl]-3-(isobutylsulfanyl)propanoate | C22H35N5O5S

Methyl 2-[5-{[(trans-4-aminocyclohexyl)methyl]carbamoyl}-1,3-dioxo-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl]-3-(isobutylsulfanyl)propanoate

  • Molecular FormulaC22H35N5O5S
  • Average mass481.609 Da
  • Monoisotopic mass481.235901 Da
  • ChemSpider ID23129742

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

1H-[1,2,4]Triazolo[1,2-a]pyridazine-2(3H)-acetic acid, 5-[[[(trans-4-aminocyclohexyl)methyl]amino]carbonyl]-5,8-dihydro-α-[[(2-methylpropyl)thio]methyl]-1,3-dioxo-, methyl ester [ACD/Index Name]
2-[5-{[(trans-4-Aminocyclohexyl)méthyl]carbamoyl}-1,3-dioxo-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl]-3-(isobutylsulfanyl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-[5-{[(trans-4-aminocyclohexyl)methyl]carbamoyl}-1,3-dioxo-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl]-3-(isobutylsulfanyl)propanoate [ACD/IUPAC Name]
methyl 2-[5-{[(trans-4-aminocyclohexyl)methyl]carbamoyl}-1,3-dioxo-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl]-3-[(2-methylpropyl)sulfanyl]propanoate
Methyl-2-[5-{[(trans-4-aminocyclohexyl)methyl]carbamoyl}-1,3-dioxo-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl]-3-(isobutylsulfanyl)propanoat [German] [ACD/IUPAC Name]
2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}-3-isobutylsulfanyl-propionic acid methyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.606
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 367.3±5.0 cm3

Click to predict properties on the Chemicalize site


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