2-{[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine

• ChemBase ID: 487897
• Molecular Formular: C14H21ClN6O3S
• Molecular Mass: 388.87294
• Monoisotopic Mass: 388.10843724
• SMILES: c1(c2nnn(c2)CC2CN(S(=O)(=O)C)CCO2)c(n(nc1CC)C)Cl
• Canonical SMILES: CCc1nn(c(c1c1nnn(c1)CC1OCCN(C1)S(=O)(=O)C)Cl)C
• InChI: InChI=1S/C14H21ClN6O3S/c1-4-11-13(14(15)19(2)17-11)12-9-20(18-16-12)7-10-8-21(5-6-24-10)25(3,22)23/h9-10H,4-8H2,1-3H3
• InChIKey: FDSMRCKOIBPUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine
• IUPAC Traditional name: 2-{[4-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine
• Synonyms: 2-{[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-(methylsulfonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.21387644
• LogD (pH = 7.4): 0.21397021
• Log P: 0.21397142
• Molar Refractivity: 115.6463 cm^3
• Polarizability: 37.75104 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.55
• LOG S: -2.5
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 4